Ethylbenzene

Athanor · official

C₈H₁₀ · 106.16 g/mol

Also called phenylethane, EB

Reagents Rings Solvents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · May be fatal if swallowed and enters airways · Harmful if inhaled · May causes damage to organs through prolonged or repeated exposure

Names and identifiers

IUPAC name: ethylbenzene
Synonyms: phenylethane, EB, Phenylethane
+ 37 more
Ethylbenzol, Benzene, ethyl-, Ethyl benzene, Ethylenzene, Aethylbenzol, Ethylbenzeen, Etilbenzene, Etylobenzen, alpha-Methyltoluene, NCI-C56393, DTXSID3020596, L5I45M5G0O, NSC-406903, DTXCID10596, CHEBI:16101, RefChem:6429, 202-849-4, 1-ethylbenzene, NSC 406903, .alpha.-Methyltoluene, ETHYL-BENZENE, MFCD00011647, NSC 406903; Phenylethane, CHEMBL371561, Ethylbenzeen [Dutch], Etylobenzen [Polish], Aethylbenzol [German], Etilbenzene [Italian], 1-phenylethane, HSDB 84, CCRIS 916, EINECS 202-849-4, UN1175, etph, UNII-L5I45M5G0O, AI3-09057, PYJ
Molecular formula: C₈H₁₀
Empirical formula: C₄H₅
Molecular weight: 106.16 g/mol
Exact mass: 106.07825
CAS number: 100-41-4
PubChem CID: 7500
Canonical SMILES: CCC1=CC=CC=C1
Isomeric SMILES: CCC1=CC=CC=C1
InChI: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid[6]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Ethylbenzene appears as a clear colorless liquid with an aromatic odor. Flash point 59 °F. Less dense than water (at 7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent and to make other chemicals. [1] CAMEO Chemicals
– Liquid; Gas Vapor; Wet Solid; CBI [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH AROMATIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless liquid with an aromatic odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless liquid with an aromatic odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless liquid [6] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 576
Odor: Pungent odor[6]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Aromatic odor [6] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 576
–shown Pungent odor [6] Hazardous Substances Data Bank (HSDB)cites Infante PF, Bingham E; Aromatic Hydrocarbons - Benzene and Other Alkylbenzenes. Patty's Toxicology. 6th ed. (1999-2016). New York, NY: John Wiley & Sons, Inc. On-line Posting Date: Aug 17, 2012.
– Sweet, gasoline-like odor [6] Hazardous Substances Data Bank (HSDB)cites NOAA; CAMEO Chemicals. Database of Hazardous Materials. Ethylbenzene (100-41-4). Natl Ocean Atmos Admin, Off Resp Rest; NOAA Ocean Serv. Available from, as of June 14, 2016: https://cameochemicals.noaa.gov/
Melting point: -94.9 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−95 °C -139 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−95 °C -95 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−95 °C -139 °F [4] Occupational Safety and Health Administration (OSHA)
−94.9 °Cshown -94.9 °C [7] PAC Chemical Database, U.S. Department of Energy
−95 °C -139 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 136.2 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
136.2 °C 277.2 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
136 °C 136 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
136 °C 277 °F [4] Occupational Safety and Health Administration (OSHA)
136.2 °Cshown 136.2 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
136 °C 277 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.8669 @25 °C[7]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
– 0.867 at 68 °F (USCG, 1999) - Less dense than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
– Relative density (water = 1): 0.9 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.87 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.8669 @25 °C [7] PAC Chemical Database, U.S. Department of Energy
– 0.87 [5] The National Institute for Occupational Safety and Health (NIOSH)
4 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Solubility in water: Solubility in water, g/100ml at 20 °C: 0.015[3]
8 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 73 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– In water, 170 mg/L at 25 °C (average of 16 literature ranging from 131-212 mg/L at 25 °C) [6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 497
– In water, 169 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Sanemasa I et al; Bull Chem Soc Japan 55: 1054-62 (1982)
– In water, 0.014 g/100 mL at 15 °C [6] Hazardous Substances Data Bank (HSDB)cites Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1223
– Soluble in all proportions in ethyl alcohol and ethyl ether [6] Hazardous Substances Data Bank (HSDB)cites International Labour Office. Encyclopedia of Occupational Health and Safety. Vols. I&II. Geneva, Switzerland: International Labour Office, 1983., p. 2114
– For more Solubility (Complete) data for ETHYLBENZENE (8 total), please visit the HSDB record page. [6] Hazardous Substances Data Bank (HSDB)
–shown Solubility in water, g/100ml at 20 °C: 0.015 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.01% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: log Kow = 3.15[6]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
–shown log Kow = 3.15 [6] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 43
– 3.1 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 10 [mmHg] @26 °C[7]
6 values
2 of 4 sources agree on it (most common value).
Value As written Source
10 mmHg 10 mmHg at 85.1 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
5 mmHg 5 mmHg at 57.0 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
760 mmHg 760 mmHg at 277.2 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
9.6 mmHg 9.6 mm Hg at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
6.8 mmHg Vapor pressure, kPa at 20 °C: 0.9 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
10 mmHgshown 10 [mm Hg] @26 °C [7] PAC Chemical Database, U.S. Department of Energy
2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: 15.0 °C (59.0 °F) - closed cup[6]
6 values
2 of 5 sources agree on it (most common value).
Value As written Source
15 °C 59 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
15.0 °Cshown 15.0 °C (59.0 °F) - closed cup [6] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Safety Data Sheet for Ethylbenzene. Product Number: 03079, Version 5.7 (Revision Date 05/23/2016). Available from, as of June 30, 2016: https://www.sigmaaldrich.com/safety-center.html
21 °C 70 °F (21 °C) - closed cup [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-58
18 °C 18 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
13 °C 55 °F [4] Occupational Safety and Health Administration (OSHA)
13 °C 55 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 432 °C[3]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
460 °C 860 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
432 °C 810 °F [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 1634
432 °Cshown 432 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: 0.64 cP at 25 °C[6]

Value	As written	Source
–	Ethylbenzene appears as a clear colorless liquid with an aromatic odor. Flash point 59 °F. Less dense than water (at 7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent and to make other chemicals.	[1] CAMEO Chemicals
–	Liquid; Gas Vapor; Wet Solid; CBI	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH AROMATIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless liquid with an aromatic odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless liquid with an aromatic odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless liquid	[6] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 576

Value	As written	Source
–	Aromatic odor	[6] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 576
–shown	Pungent odor	[6] Hazardous Substances Data Bank (HSDB)cites Infante PF, Bingham E; Aromatic Hydrocarbons - Benzene and Other Alkylbenzenes. Patty's Toxicology. 6th ed. (1999-2016). New York, NY: John Wiley & Sons, Inc. On-line Posting Date: Aug 17, 2012.
–	Sweet, gasoline-like odor	[6] Hazardous Substances Data Bank (HSDB)cites NOAA; CAMEO Chemicals. Database of Hazardous Materials. Ethylbenzene (100-41-4). Natl Ocean Atmos Admin, Off Resp Rest; NOAA Ocean Serv. Available from, as of June 14, 2016: https://cameochemicals.noaa.gov/

Value	As written	Source
−95 °C	-139 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
−95 °C	-95 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−95 °C	-139 °F	[4] Occupational Safety and Health Administration (OSHA)
−94.9 °Cshown	-94.9 °C	[7] PAC Chemical Database, U.S. Department of Energy
−95 °C	-139 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
136.2 °C	277.2 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
136 °C	136 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
136 °C	277 °F	[4] Occupational Safety and Health Administration (OSHA)
136.2 °Cshown	136.2 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
136 °C	277 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.867 at 68 °F (USCG, 1999) - Less dense than water	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–	Relative density (water = 1): 0.9	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.87	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.8669 @25 °C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.87	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	less than 1 mg/mL at 73 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	In water, 170 mg/L at 25 °C (average of 16 literature ranging from 131-212 mg/L at 25 °C)	[6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 497
–	In water, 169 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Sanemasa I et al; Bull Chem Soc Japan 55: 1054-62 (1982)
–	In water, 0.014 g/100 mL at 15 °C	[6] Hazardous Substances Data Bank (HSDB)cites Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1223
–	Soluble in all proportions in ethyl alcohol and ethyl ether	[6] Hazardous Substances Data Bank (HSDB)cites International Labour Office. Encyclopedia of Occupational Health and Safety. Vols. I&II. Geneva, Switzerland: International Labour Office, 1983., p. 2114
–	For more Solubility (Complete) data for ETHYLBENZENE (8 total), please visit the HSDB record page.	[6] Hazardous Substances Data Bank (HSDB)
–shown	Solubility in water, g/100ml at 20 °C: 0.015	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.01%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	log Kow = 3.15	[6] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 43
–	3.1	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
10 mmHg	10 mmHg at 85.1 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
5 mmHg	5 mmHg at 57.0 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
760 mmHg	760 mmHg at 277.2 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
9.6 mmHg	9.6 mm Hg at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
6.8 mmHg	Vapor pressure, kPa at 20 °C: 0.9	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
10 mmHgshown	10 [mm Hg] @26 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
15 °C	59 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
15.0 °Cshown	15.0 °C (59.0 °F) - closed cup	[6] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Safety Data Sheet for Ethylbenzene. Product Number: 03079, Version 5.7 (Revision Date 05/23/2016). Available from, as of June 30, 2016: https://www.sigmaaldrich.com/safety-center.html
21 °C	70 °F (21 °C) - closed cup	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-58
18 °C	18 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
13 °C	55 °F	[4] Occupational Safety and Health Administration (OSHA)
13 °C	55 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
460 °C	860 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
432 °C	810 °F	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 1634
432 °Cshown	432 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 8
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0.25
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 1
TPSA (Å²): 0
Formal charge: 0
XLogP3: 3.1 PubChem
Complexity: 51 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C90.51%
H9.49%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 2.25 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.4 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 106.17
log P ≤ 5 (Crippen): 2.25
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Harmonized EU classification (CLP Annex VI). Source [8].

Flammable
Harmful or irritant
Health hazard

NFPA 704[6]

H225Highly Flammable liquid and vapor
H304May be fatal if swallowed and enters airways
H332Harmful if inhaled
H373May causes damage to organs through prolonged or repeated exposure

Precautionary statements: P210, P233, P240, P241, P242, P243, P260, P261, P271, P280, P301+P316, P303+P361+P353, P304+P340, P317, P319, P331, P370+P378, P403+P235, P405, P501

View all classifications (4)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225, H304, H332, H373
[9] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (2 of 7017) of reports.
[9] European Chemicals Agency (ECHA) · 7,017 reports · DangerH304, H332, H373
[6] Hazardous Substances Data Bank (HSDB) · DangerH225, H304, H332, H351, H373, H401, H412

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 100 ppm (435 mg/m³)[4]
PEL: TWA 100 ppm (435 mg/m3) See Appendix G[5]
REL-STEL (Short Term Exposure Limit): 125 ppm (545 mg/m³)[4]
REL: TWA 100 ppm (435 mg/m3) ST 125 ppm (545 mg/m3)[5]
TLV: 20 ppm as TWA; A3 (confirmed animal carcinogen with unknown relevance to humans); BEI issued.[3]
TLV-TWA (Time Weighted Average): 20 ppm [2021][4]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[10]
(General first aid procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Water flush promptly - If this chemical contacts the skin, flush the contaminated skin with water promptly. If this chemical penetrates the clothing, immediately remove the clothing and flush the skin with water promptly.[5]
Fresh air, rest. Refer for medical attention.[3]

Storage

Fireproof. Separated from strong oxidants. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.[3]
Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Hygroscopic. Storage class (TRGS 510): Flammable liquids.[6]
Outside or detached storage is preferred. Inside storage should be in a standard flammable liquids storage warehouse, room, or cabinet. Separate from oxidizing materials.[6]
Temp: Ambient; Venting: Open (flame arrester) or pressure-vacuum[6]

Incompatibilities

Incompatible materials: Strong oxidizing agents.[6]
... Can react vigorously with oxidizing materials.[6]
Strong oxidizers.[6]
Strong oxidizers[5]

Safety data sheets on the supplier’s page: LGC Standards, Sigma-Aldrich, Thermo Fisher Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[5]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[6]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[7]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[8]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[9]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[10]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[11]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[12]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[13]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[14]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[15]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[16]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.