Benzoic acid

Athanor · official

C₇H₆O₂ · 122.12 g/mol

Also called E210, benzenecarboxylic acid

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Drawn from its SMILES with RDKit

DangerCauses skin irritation · Causes serious eye damage · Causes damage to organs through prolonged or repeated exposure

Names and identifiers

IUPAC name: benzoic acid
Synonyms: E210, benzenecarboxylic acid, Dracylic acid
+ 35 more
Benzeneformic acid, Carboxybenzene, phenylformic acid, Benzenemethanoic acid, Phenylcarboxylic acid, Retardex, Retarder BA, Tenn-Plas, Salvo liquid, Benzoesaeure GK, Benzoesaeure GV, Acide benzoique, Solvo powder, Benzoic acid, tech., Unisept BZA, Benzoesaeure, HA 1 (acid), Kyselina benzoova, FEMA No. 2131, Benzenemethonic acid, Vevovitall, Acido benzoico, Menno-florades, Benzoicum acidum, E 210, AI3-0310, DTXSID6020143, Acidum benzoicum, NSC-149, 8SKN0B0MIM, Benzoic acid (e 210), Sodium benzoic acid, Tennplas, INS NO.210, CHEBI:30746
Molecular formula: C₇H₆O₂
Empirical formula: C₇H₆O₂
Molecular weight: 122.12 g/mol
Exact mass: 122.03678
CAS number: 65-85-0
PubChem CID: 243
Canonical SMILES: C1=CC=C(C=C1)C(=O)O
Isomeric SMILES: C1=CC=C(C=C1)C(=O)O
InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: White scales or needle crystals[4]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Benzoic acid appears as a white crystalline solid. Slightly soluble in water. The primary hazard is the potential for environmental damage if released. Immediate steps should be taken to limit spread to the environment. Used to make other chemicals, as a food preservative, and for other uses. [1] CAMEO Chemicals
– Large Crystals; Liquid; Liquid; Large Crystals; CBI; Dry Powder; Other Solid [2] EPA Chemical Data Reporting (CDR)
– WHITE CRYSTALS OR POWDER. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown White scales or needle crystals [4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 137
Odor: Odorless or with a slight benzaldehyde odor[4]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
–shown Odorless or with a slight benzaldehyde odor [4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 137
– FAINT, PLEASANT ODOR [4] Hazardous Substances Data Bank (HSDB)cites U.S. Coast Guard, Department of Transportation. CHRIS - Hazardous Chemical Data. Volume II. Washington, D.C.: U.S. Government Printing Office, 1984-5.
Melting point: 122.4 °C (252.3 °F, NTP 1992)[1]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
122.4 °Cshown 252.3 °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.
122 °C 122 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
122 °C 122 °C [5] PAC Chemical Database, U.S. Department of Energy
Boiling point: 249 °C[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
249 °C 480 °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.
249 °Cshown 249 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
249 °C 249 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy
Density: 1.029 at 180 °C/4 °C (liquid)[4]
4 values
Only one source reports it.
Value As written Source
– 1.316 at 82.4 °F (USCG, 1999) - Denser 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.
1.029 g/mLshown 1.029 at 180 °C/4 °C (liquid) [4] Hazardous Substances Data Bank (HSDB)cites Opgrande JL et al; Benzoic acid. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2013). New York, NY: John Wiley & Sons. Online Posting Date: 16 May 2003
– 1.3 g/cm³ [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.316 @ 15°C [5] 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.
Solubility in water: Solubility in water, g/l at 20 °C: 3 (slightly soluble)[3]
6 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 68 °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.
– Monomer & dimer models for solubility of benzoic acid in simple binary and ternary solvents are reported. [4] Hazardous Substances Data Bank (HSDB)cites PMID:6101149 Acree WE, Bertrand GL; J Pharm Sci 70 (9): 1033-6 (1981)
– In water, 3.5X10+3 mg/L at 25 °C [4] 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. 368
– 0.29 g/L of benzoic acid in water at 20 °C [4] Hazardous Substances Data Bank (HSDB)cites Opgrande JL et al; Benzoic acid. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2013). New York, NY: John Wiley & Sons. Online Posting Date: 16 May 2003
– Acetone 55.6 g/L, benzene 12.2 g/L, carbone tetrachloride 4.1g/L, chloroform 15g/L, ethanol 58.4 g/L, ethyl ether 40.8 g/L, hexane 0.9 g/L methanol 71.5 g/L, toluene 10.6 g/L [4] Hazardous Substances Data Bank (HSDB)cites Opgrande JL et al; Benzoic acid. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2013). New York, NY: John Wiley & Sons. Online Posting Date: 16 May 2003
–shown Solubility in water, g/l at 20 °C: 3 (slightly soluble) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: 1.87[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 1.87 [4] 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
–shown 1.87 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: Vapor pressure, Pa at 25 °C: 0.1[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 205 °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.
0.0007 mmHg 7.0X10-4 mm Hg at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites McEachern DM, Sandoval O; J Phys E 6: 155-61 (1973)
0.00075 mmHgshown Vapor pressure, Pa at 25 °C: 0.1 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Flash point: 121 °C c.c.[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
121 °C 250 °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.
121 °C 250 °F (121 °C) (closed cup) [4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-18
121 °Cshown 121 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Autoignition temperature: 570 °C[3]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
573 °C 1063 °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.
570 °C 570 °C (1058 °F) [4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-18
570 °Cshown 570 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: 1.26 cP at 130 °C[4]
Refractive index: Index of refraction = 1.504 at 132 °C/D[4]

Value	As written	Source
–	Benzoic acid appears as a white crystalline solid. Slightly soluble in water. The primary hazard is the potential for environmental damage if released. Immediate steps should be taken to limit spread to the environment. Used to make other chemicals, as a food preservative, and for other uses.	[1] CAMEO Chemicals
–	Large Crystals; Liquid; Liquid; Large Crystals; CBI; Dry Powder; Other Solid	[2] EPA Chemical Data Reporting (CDR)
–	WHITE CRYSTALS OR POWDER.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	White scales or needle crystals	[4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 137

Value	As written	Source
–shown	Odorless or with a slight benzaldehyde odor	[4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 137
–	FAINT, PLEASANT ODOR	[4] Hazardous Substances Data Bank (HSDB)cites U.S. Coast Guard, Department of Transportation. CHRIS - Hazardous Chemical Data. Volume II. Washington, D.C.: U.S. Government Printing Office, 1984-5.

Value	As written	Source
122.4 °Cshown	252.3 °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.
122 °C	122 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
122 °C	122 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
249 °C	480 °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.
249 °Cshown	249 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
249 °C	249 °C @760 [mm Hg]	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	1.316 at 82.4 °F (USCG, 1999) - Denser 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.
1.029 g/mLshown	1.029 at 180 °C/4 °C (liquid)	[4] Hazardous Substances Data Bank (HSDB)cites Opgrande JL et al; Benzoic acid. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2013). New York, NY: John Wiley & Sons. Online Posting Date: 16 May 2003
–	1.3 g/cm³	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.316 @ 15°C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	less than 1 mg/mL at 68 °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.
–	Monomer & dimer models for solubility of benzoic acid in simple binary and ternary solvents are reported.	[4] Hazardous Substances Data Bank (HSDB)cites PMID:6101149 Acree WE, Bertrand GL; J Pharm Sci 70 (9): 1033-6 (1981)
–	In water, 3.5X10+3 mg/L at 25 °C	[4] 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. 368
–	0.29 g/L of benzoic acid in water at 20 °C	[4] Hazardous Substances Data Bank (HSDB)cites Opgrande JL et al; Benzoic acid. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2013). New York, NY: John Wiley & Sons. Online Posting Date: 16 May 2003
–	Acetone 55.6 g/L, benzene 12.2 g/L, carbone tetrachloride 4.1g/L, chloroform 15g/L, ethanol 58.4 g/L, ethyl ether 40.8 g/L, hexane 0.9 g/L methanol 71.5 g/L, toluene 10.6 g/L	[4] Hazardous Substances Data Bank (HSDB)cites Opgrande JL et al; Benzoic acid. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2013). New York, NY: John Wiley & Sons. Online Posting Date: 16 May 2003
–shown	Solubility in water, g/l at 20 °C: 3 (slightly soluble)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = 1.87	[4] 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
–shown	1.87	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
1 mmHg	1 mmHg at 205 °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.
0.0007 mmHg	7.0X10-4 mm Hg at 25 °C	[4] Hazardous Substances Data Bank (HSDB)cites McEachern DM, Sandoval O; J Phys E 6: 155-61 (1973)
0.00075 mmHgshown	Vapor pressure, Pa at 25 °C: 0.1	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
121 °C	250 °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.
121 °C	250 °F (121 °C) (closed cup)	[4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-18
121 °Cshown	121 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
573 °C	1063 °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.
570 °C	570 °C (1058 °F)	[4] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-18
570 °Cshown	570 °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: 9
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 1
H-bond acceptors: 1 computed here · PubChem 2
Rotatable bonds: 1
TPSA (Å²): 37.3
Formal charge: 0
XLogP3: 1.9 PubChem
Complexity: 103 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

C68.85%
H4.95%
O26.20%

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: 1.38 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.9 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.05 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 122.12
log P ≤ 5 (Crippen): 1.38
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 1

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 [6].

Corrosive
Health hazard

NFPA 704[4]

H315Causes skin irritation
H318Causes serious eye damage
H372Causes damage to organs through prolonged or repeated exposure

Precautionary statements: P260, P264, P264+P265, P270, P280, P302+P352, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P501

View all classifications (3)

[6] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH315, H318, H372
[7] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.9% (28 of 3274) of reports.
[7] European Chemicals Agency (ECHA) · 3,274 reports · DangerH302, H315, H318, H319, H372

Exposure limits

TLV: 0.5 mg/m[3]
MAK (Maximale Arbeitsplatz Konzentration): (respirable fraction): 0.5 mg/m[3]

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]
Fresh air, rest.[3]
Remove contaminated clothes. Rinse and then wash skin with water and soap.[3]
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.[3]

Storage

Store only in original container. Separated from incompatible materials. See Chemical Dangers. Fireproof. Store in an area without drain or sewer access.[3]
The bulk material should be stored in well-closed container in a cool dry place.[4]

Incompatibilities

Undergoes typical reactions of an organic acid, e.g. With alkalis or heavy metals. Preservative activity may be reduced by interaction with kaolin.[4]
The powder burns rapidly in oxygen.[4]
Can react with oxidizing materials.[4]

Safety data sheets on the supplier’s page: AstaTech, Inc., Sigma-Aldrich, 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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[6]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
[7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[8]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[9]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[10]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[11]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[13]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.