Biphenyl

Athanor · official

C₁₂H₁₀ · 154.21 g/mol

IUPAC name: 1,1'-biphenyl

Also called diphenyl, phenylbenzene, lemonene

Rings Aromatics

Open in Athanor

Drawn from its SMILES with RDKit

WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: 1,1'-biphenyl
Synonyms: diphenyl, phenylbenzene, lemonene
+ 37 more
1,1'-Biphenyl, Phenylbenzene, DIPHENYL, Bibenzene, Lemonene, Xenene, 1,1'-Diphenyl, Phenador-X, Tetrosin LY, Carolid AL, PHPH, FEMA No. 3129, DTXSID4020161, 2L9GJK6MGN, MCS 1572, CP 390, E230, NSC-14916, DTXCID60161, CHEBI:17097, phenyl benzene, RefChem:119909, 202-163-5, Biphenyl [BSI:ISO], DIPHENYL-4-D1, NSC 14916, MFCD00003054, CHEMBL14092, BNL, Caswell No. 087, CAS-92-52-4, CCRIS 935, 1,1-Biphenyl, HSDB 530, diphenyl, 14C-labeled, EINECS 202-163-5, UNII-2L9GJK6MGN
Molecular formula: C₁₂H₁₀
Empirical formula: C₆H₅
Molecular weight: 154.21 g/mol
Exact mass: 154.07825
CAS number: 92-52-4
PubChem CID: 7095
Canonical SMILES: C1=CC=C(C=C1)C2=CC=CC=C2
Isomeric SMILES: C1=CC=C(C=C1)C2=CC=CC=C2
InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
InChIKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: White scales[6]
7 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Biphenyl appears as a clear colorless liquid with a pleasant odor. Flash point 180 °F. Insoluble in water. Vapors are heavier than air. Used to manufacture other chemicals and as a fungicide. [1] CAMEO Chemicals
– Liquid [2] EPA Chemical Data Reporting (CDR)
– WHITE CRYSTALS OR FLAKES WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless to pale-yellow solid with a pleasant, characteristic odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless to pale-yellow solid with a pleasant, characteristic odor. [fungicide] [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown White scales [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 410
– Pure biphenyl is a white crystalline solid that separates from solvents as plates or monoclinic prismatic crystals. Commercial samples are often slightly yellow or tan in color. [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. V4: 223 (1992)
Odor: Pleasant, butter-like[6]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– ... Pleasant, characteristic odor. [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases. U.S. Department of Health & Human Services, Public Health Service, Center for Disease Control & Prevention. DHHS (NIOSH) Publication No. 2001-145 (CD-ROM) August 2001.
–shown Pleasant, butter-like [6] Hazardous Substances Data Bank (HSDB)cites Cain WS et al; Reference Guide to Odor Thresholds for Hazardous Air Pollutants Listed in the Clean Air Act Amendments of 1990. Washington,DC: Off Health Environ Assess, Environ Protect Agency, Report 1992, ECAO-R-0397, USEPA/600/R-92/047 (NTIS PB92-239516) (1993)
Melting point: 68.93 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
69 to 71 °C 156 to 160 °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.
70 °C 70 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
69 °C 156 °F [4] Occupational Safety and Health Administration (OSHA)
68.9 °Cshown 68.93 °C [7] PAC Chemical Database, U.S. Department of Energy
69 °C 156 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 254 to 255 °C (489 to 491 °F) at 760 mmHg (NTP, 1992)[1]
5 values
3 of 5 sources agree on it (most common value).
Value As written Source
254 to 255 °Cshown 489 to 491 °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.
256 °C 256 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
254 °C 489 °F [4] Occupational Safety and Health Administration (OSHA)
256.1 °C 256.1 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
254 °C 489 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 1.04 @ 20°C[7]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source
– 0.992 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): 1.04 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.04 [4] Occupational Safety and Health Administration (OSHA)
–shown 1.04 @ 20°C [7] PAC Chemical Database, U.S. Department of Energy
– 1.04 [5] The National Institute for Occupational Safety and Health (NIOSH)
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Solubility in water: Solubility in water, g/100ml at 20 °C: 0.0004[3]
6 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– Insoluble (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.
– Soluble in ethanol, ethyl ether; very soluble in benzene, carbon tetrachloride, carbon disulfide, and methanol. [6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V2: 1676
– Soluble in oxygenated and chlorinated solvents. [6] Hazardous Substances Data Bank (HSDB)cites Ashford, R.D. Ashford's Dictionary of Industrial Chemicals. London, England: Wavelength Publications Ltd., 1994., p. 126
– In water, 7.48 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 584
–shown Solubility in water, g/100ml at 20 °C: 0.0004 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Insoluble [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: 3.16/4.09[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
– log Kow = 4.01 [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. 97
–shown 3.16/4.09 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 8.93 × 10⁻³ mmHg at 25 °C[6]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
0.00893 mmHgshown 8.93X10-3 mm Hg at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Burkhard LP et al; J Chem Eng Data 29: 248-50 (1984)
0.0089 mmHg Vapor pressure, Pa at 25 °C: 1.19 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
0.75 mmHg 0.75 [mm Hg] @69 °C [7] PAC Chemical Database, U.S. Department of Energy
3 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: 113 °C c.c.[3]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
113 °C 235 °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.
113 °C 235 °F, 113 °C, (Closed cup) [6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-19
113 °Cshown 113 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
113 °C 235 °F [4] Occupational Safety and Health Administration (OSHA)
113 °C 235 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 540 °C (1004 °F)[6]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
540 °C 1004 °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.
540 °Cshown 1004 °F [6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sax's Dangerous Properties of Industrial Materials. 9th ed. Volumes 1-3. New York, NY: Van Nostrand Reinhold, 1996., p. 407
540 °C 540 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: Reported, but no value passed the checks.
The value and why
0.98 cSt at 100 °C (could not be read; source [6])

Value	As written	Source
–	Biphenyl appears as a clear colorless liquid with a pleasant odor. Flash point 180 °F. Insoluble in water. Vapors are heavier than air. Used to manufacture other chemicals and as a fungicide.	[1] CAMEO Chemicals
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	WHITE CRYSTALS OR FLAKES WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless to pale-yellow solid with a pleasant, characteristic odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless to pale-yellow solid with a pleasant, characteristic odor. [fungicide]	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	White scales	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 410
–	Pure biphenyl is a white crystalline solid that separates from solvents as plates or monoclinic prismatic crystals. Commercial samples are often slightly yellow or tan in color.	[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. V4: 223 (1992)

Value	As written	Source
–	... Pleasant, characteristic odor.	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases. U.S. Department of Health & Human Services, Public Health Service, Center for Disease Control & Prevention. DHHS (NIOSH) Publication No. 2001-145 (CD-ROM) August 2001.
–shown	Pleasant, butter-like	[6] Hazardous Substances Data Bank (HSDB)cites Cain WS et al; Reference Guide to Odor Thresholds for Hazardous Air Pollutants Listed in the Clean Air Act Amendments of 1990. Washington,DC: Off Health Environ Assess, Environ Protect Agency, Report 1992, ECAO-R-0397, USEPA/600/R-92/047 (NTIS PB92-239516) (1993)

Value	As written	Source
69 to 71 °C	156 to 160 °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.
70 °C	70 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
69 °C	156 °F	[4] Occupational Safety and Health Administration (OSHA)
68.9 °Cshown	68.93 °C	[7] PAC Chemical Database, U.S. Department of Energy
69 °C	156 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
254 to 255 °Cshown	489 to 491 °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.
256 °C	256 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
254 °C	489 °F	[4] Occupational Safety and Health Administration (OSHA)
256.1 °C	256.1 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
254 °C	489 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.992 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): 1.04	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.04	[4] Occupational Safety and Health Administration (OSHA)
–shown	1.04 @ 20°C	[7] PAC Chemical Database, U.S. Department of Energy
–	1.04	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	Insoluble (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.
–	Soluble in ethanol, ethyl ether; very soluble in benzene, carbon tetrachloride, carbon disulfide, and methanol.	[6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V2: 1676
–	Soluble in oxygenated and chlorinated solvents.	[6] Hazardous Substances Data Bank (HSDB)cites Ashford, R.D. Ashford's Dictionary of Industrial Chemicals. London, England: Wavelength Publications Ltd., 1994., p. 126
–	In water, 7.48 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 584
–shown	Solubility in water, g/100ml at 20 °C: 0.0004	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Insoluble	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	log Kow = 4.01	[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. 97
–shown	3.16/4.09	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
0.00893 mmHgshown	8.93X10-3 mm Hg at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Burkhard LP et al; J Chem Eng Data 29: 248-50 (1984)
0.0089 mmHg	Vapor pressure, Pa at 25 °C: 1.19	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
0.75 mmHg	0.75 [mm Hg] @69 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
113 °C	235 °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.
113 °C	235 °F, 113 °C, (Closed cup)	[6] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-19
113 °Cshown	113 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
113 °C	235 °F	[4] Occupational Safety and Health Administration (OSHA)
113 °C	235 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
540 °C	1004 °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.
540 °Cshown	1004 °F	[6] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sax's Dangerous Properties of Industrial Materials. 9th ed. Volumes 1-3. New York, NY: Van Nostrand Reinhold, 1996., p. 407
540 °C	540 °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: 12
Rings: 2
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 1
TPSA (Å²): 0
Formal charge: 0
XLogP3: 4 PubChem
Complexity: 100 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: D2 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C93.46%
H6.54%

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: 3.35 Crippen (Wildman and Crippen 1999)
log S (water solubility): -3.58 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: 154.21
log P ≤ 5 (Crippen): 3.35
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

Warning

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

Harmful or irritant
Environmental hazard

NFPA 704[6]

H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
H400Very toxic to aquatic life
H410Very toxic to aquatic life with long lasting effects

Precautionary statements: P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

View all classifications (3)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH315, H319, H335, H400, H410
[9] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.9% (11 of 1263) of reports.
[9] European Chemicals Agency (ECHA) · 1,263 reports · DangerH315, H319, H330, H335, H400, H410

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 0.2 ppm (1 mg/m³)[4]
PEL: TWA 1 mg/m3 (0.2 ppm)[5]
TLV: 0.2 ppm as TWA.[3]
IDLH: 100 mg/m3 (NIOSH, 2024)[1]
IDLH: 100 mg/cu m[6]
IDLH: 100 mg/m³[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 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 immediately - If this chemical contacts the skin, immediately flush the contaminated skin with water. If this chemical penetrates the clothing, immediately remove the clothing and flush the skin with water.[5]
Fresh air, rest. Refer for medical attention.[3]
Remove contaminated clothes. Rinse and then wash skin with water and soap.[3]

Storage

Separated from food and feedstuffs and oxidants. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.[3]
Materials... Toxic as stored or which can decompose into toxic components... Should be stored in a cool... Ventilated place, out of... Sun, away from fire hazard... (and) be periodically inspected. ...Incompatible materials should be isolated...[6]

Incompatibilities

Reacts with oxidants causing fire and explosion hazard.[6]
Dust explosion possible if in powder form, mixed with air.[6]
Oxidizers[5]

Safety data sheets on the supplier’s page: Sigma-Aldrich, CATO Research Chemicals Inc., LGC Standards.

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]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[11]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[12]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[13]MassBank Europe · 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
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.