Benzyl chloride

Athanor · official

C₇H₇Cl · 126.58 g/mol

IUPAC name: chloromethylbenzene

Also called alpha-chlorotoluene, benzyl halide

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Drawn from its SMILES with RDKit

DangerHarmful if swallowed · Causes skin irritation · Causes serious eye damage · Toxic if inhaled · May cause respiratory irritation · May cause cancer

Names and identifiers

IUPAC name: chloromethylbenzene
Synonyms: alpha-chlorotoluene, benzyl halide, (Chloromethyl)benzene
+ 37 more
Chloromethylbenzene, alpha-Chlorotoluene, Benzylchloride, Benzylchlorid, Chlorophenylmethane, Tolyl chloride, Chlorure de benzyle, alpha-Chlortoluol, omega-Chlorotoluene, Benzene, (chloromethyl)-, RCRA waste number P028, Toluene, alpha-chloro-, NCI-C06360, Benzile (cloruro di), Benzyle (chlorure de), DTXSID0020153, Phenylmethyl chloride, AI3-15518, 83H19HW7K6, NSC-8043, DTXCID00153, CHEBI:615597, RefChem:6392, CHEBI:23156, 202-853-6, 905-236-6, Benzene, chloromethyl-, 1-(chloromethyl)benzene, NSC 8043, chloromethyl-benzene, .alpha.-Chlortoluol, .alpha.-Chlorotoluene, .omega.-Chlorotoluene, MFCD00000889, Toluene, .alpha.-chloro-, a-Chlorotoluene, 1-chloromethylbenzene
Molecular formula: C₇H₇Cl
Empirical formula: C₇H₇Cl
Molecular weight: 126.58 g/mol
Exact mass: 126.02363
CAS number: 100-44-7
PubChem CID: 7503
Canonical SMILES: C1=CC=C(C=C1)CCl
Isomeric SMILES: C1=CC=C(C=C1)CCl
InChI: InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: KCXMKQUNVWSEMD-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless to slightly yellow liquid[6]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Benzyl chloride appears as a colorless liquid with an irritating odor. Toxic by inhalation and skin absorption. Flash point 153 °F. Slightly soluble in water. Corrosive to metals and tissue. A lachrymator. Density 9.2 lb /gal. [1] CAMEO Chemicals
– Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH PUNGENT ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless to slightly yellow liquid with a pungent, aromatic odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless to slightly yellow liquid with a pungent, aromatic odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Colorless to slightly yellow liquid [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg
Odor: Pungent, aromatic odor[6]
Melting point: -39 °C (-38 °F)[5]
5 values
2 of 4 sources agree on it (most common value).
Value As written Source
−48 to −43 °C -54 to -45 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
~ −43 °C ~-43 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−39 °C -38 °F [4] Occupational Safety and Health Administration (OSHA)
−45 °C -45 °C [7] PAC Chemical Database, U.S. Department of Energy
−39 °Cshown -38 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 179 °C[3]
6 values
5 of 5 sources agree on it (most common value).
Value As written Source
179 °C 354 °F at 760 mmHg (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
99 °C BP: 99 °C at 62 mm Hg [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. V2: 402
179 °Cshown 179 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
179 °C 354 °F [4] Occupational Safety and Health Administration (OSHA)
179 °C 179 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
179 °C 354 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 1.1004 @ 20°C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 1.1 at 68 °F (EPA, 1998) - Denser than water [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
– Relative density (water = 1): 1.1 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.1 [4] Occupational Safety and Health Administration (OSHA)
–shown 1.1004 @ 20°C [7] PAC Chemical Database, U.S. Department of Energy
– 1.10 [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water, g/100ml:[3]
5 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– Reaction (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, 525 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Ohnishi R, Tanabe K; Bull Chem Soc Japan 41: 2647-9 (1971)
– Miscible in most organic solvents [6] Hazardous Substances Data Bank (HSDB)cites Ashford, R.D. Ashford's Dictionary of Industrial Chemicals. London, England: Wavelength Publications Ltd., 1994., p. 121
–shown Solubility in water, g/100ml: [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.05% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: log Kow = 2.30[6]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
–shown log Kow = 2.30 [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. 29
– 2.3 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: Vapor pressure, Pa at 20 °C: 120[3]
3 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
1 mmHg 1 mmHg at 71.6 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
0.9 mmHgshown Vapor pressure, Pa at 20 °C: 120 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
0.75 mmHg 0.75 [mm Hg] @17.7 °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: 67 °C (153 °F) (closed cup)[6]
6 values
5 of 5 sources agree on it (most common value).
Value As written Source
67 °C 153 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
67 °Cshown 153 °F (67 °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. 325-18
74 °C 74 °C (open cup) [6] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 4th ed. Volumes 1: New York, NY. John Wiley and Sons, 1991-Present., p. V6 114 (1993)
67 °C 67 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
67 °C 153 °F [4] Occupational Safety and Health Administration (OSHA)
67 °C 153 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 585 °C (1085 °F)[6]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
627 °C 1161 °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.
585 °Cshown 1085 °F (585 °C) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-18
585 °C 585 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	Benzyl chloride appears as a colorless liquid with an irritating odor. Toxic by inhalation and skin absorption. Flash point 153 °F. Slightly soluble in water. Corrosive to metals and tissue. A lachrymator. Density 9.2 lb /gal.	[1] CAMEO Chemicals
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH PUNGENT ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless to slightly yellow liquid with a pungent, aromatic odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless to slightly yellow liquid with a pungent, aromatic odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Colorless to slightly yellow liquid	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg

Value	As written	Source
−48 to −43 °C	-54 to -45 °F (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
~ −43 °C	~-43 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−39 °C	-38 °F	[4] Occupational Safety and Health Administration (OSHA)
−45 °C	-45 °C	[7] PAC Chemical Database, U.S. Department of Energy
−39 °Cshown	-38 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
179 °C	354 °F at 760 mmHg (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
99 °C	BP: 99 °C at 62 mm Hg	[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. V2: 402
179 °Cshown	179 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
179 °C	354 °F	[4] Occupational Safety and Health Administration (OSHA)
179 °C	179 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
179 °C	354 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	1.1 at 68 °F (EPA, 1998) - Denser than water	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
–	Relative density (water = 1): 1.1	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.1	[4] Occupational Safety and Health Administration (OSHA)
–shown	1.1004 @ 20°C	[7] PAC Chemical Database, U.S. Department of Energy
–	1.10	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	Reaction (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, 525 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Ohnishi R, Tanabe K; Bull Chem Soc Japan 41: 2647-9 (1971)
–	Miscible in most organic solvents	[6] Hazardous Substances Data Bank (HSDB)cites Ashford, R.D. Ashford's Dictionary of Industrial Chemicals. London, England: Wavelength Publications Ltd., 1994., p. 121
–shown	Solubility in water, g/100ml:	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.05%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	log Kow = 2.30	[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. 29
–	2.3	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
1 mmHg	1 mmHg at 71.6 °F (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
0.9 mmHgshown	Vapor pressure, Pa at 20 °C: 120	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
0.75 mmHg	0.75 [mm Hg] @17.7 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
67 °C	153 °F (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
67 °Cshown	153 °F (67 °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. 325-18
74 °C	74 °C (open cup)	[6] Hazardous Substances Data Bank (HSDB)cites Kirk-Othmer Encyclopedia of Chemical Technology. 4th ed. Volumes 1: New York, NY. John Wiley and Sons, 1991-Present., p. V6 114 (1993)
67 °C	67 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
67 °C	153 °F	[4] Occupational Safety and Health Administration (OSHA)
67 °C	153 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
627 °C	1161 °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.
585 °Cshown	1085 °F (585 °C)	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-18
585 °C	585 °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): 0.14
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 1
TPSA (Å²): 0
Formal charge: 0
XLogP3: 2.3 PubChem
Complexity: 55 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

C66.42%
H5.57%
Cl28.01%

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: 2.43 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.64 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.35 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 126.59
log P ≤ 5 (Crippen): 2.43
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].

Corrosive
Acute toxicity
Health hazard

NFPA 704[6]

H302Harmful if swallowed
H315Causes skin irritation
H318Causes serious eye damage
H331Toxic if inhaled
H335May cause respiratory irritation
H350May cause cancer

Precautionary statements: P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

View all classifications (4)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH302, H315, H318, H331, H335, H350
[9] European Chemicals Agency (ECHA) · 899 reports · DangerH302, H315, H317, H318, H331, H335, H350, H373
[9] European Chemicals Agency (ECHA) · 2 reports · WarningH226, H317, H332, H361, H411
[6] Hazardous Substances Data Bank (HSDB) · DangerH227, H302, H315, H317, H318, H331, H335, H350, H373

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 1 ppm (5 mg/m³)[4]
PEL: TWA 1 ppm (5 mg/m3)[5]
REL-C (Ceiling): 1 ppm [15 minute][4]
REL: C 1 ppm (5 mg/m3) [15-minute][5]
IDLH: 10 ppm (NIOSH, 2024)[1]
IDLH: 10 ppm[6]

First aid

Signs and Symptoms of Acute Benzyl Chloride Exposure: Benzyl chloride may be very irritating to the skin, eyes, and mucous membranes. Eye irritation may be severe, and permanent eye damage may result. Lacrimation (tearing) is common. Other signs and symptoms of acute exposure may include headache, dizziness, weakness, fatigue, irritability, itching of the skin, profuse sweating, insomnia, tremors, unsteadiness, and central nervous system depression. Gastrointestinal effects may include nausea, vomiting, cramps, anorexia, and diarrhea. Pulmonary edema and disturbance of liver function may also[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: Soap wash immediately - If this chemical contacts the skin, immediately wash the contaminated skin with soap and water.[5]
Fresh air, rest. Half-upright position. Refer for medical attention.[3]

Storage

Separated from food and feedstuffs and incompatible materials. See Chemical Dangers. Dry. Ventilation along the floor. Store only if stabilized.[3]
Separated from food and feedstuffs and incompatible materials . Ventilation along the floor. Store only if stabilized.[6]
Store in a cool, dry, well-ventilated location. Outside or detached storage is preferred. Store away from oxidizing materials..[6]
Should be closed in tightly closed containers in a cool, well-ventilated area away from sunlight, heat, moisture, active metals, oxidizers. Metal containers involving the transfer of this chemical should be grounded and bonded. ... Drums must be equipped with self-closing valves, pressure vacuum bungs; and flame arresters. Use only non-sparking tools and equipment, especially when opening and closing containers of this chemical.[6]

Incompatibilities

Will react with water or steam to produce toxic and corrosive fumes (HCl and chlorine gas); can react vigorously with oxidizing materials.[6]
Unstabilized benzyl chloride readily undergoes a self-condensation reaction in the presence of all common metals (except nickel and lead) with the liberation of heat and hydrogen chloride.[6]
The decomposition can reach explosive violence in presence of metals such as iron.[6]
Oxidizers, acids, copper, aluminum, magnesium, iron, zinc, tin [Note: Can polymerize when in contact with all common metals except nickel and lead. Hydrolyzes in H2O to benzyl alcohol].[6]

Safety data sheets on the supplier’s page: BenchChem, Angene Chemical, Cooke Chemical Co., Ltd.

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.