Benzoic acid

C7H6O2CAS 65-85-0122.12 g/mol

Open in Covalent MOL file
OHO
Carboxylic acid

Properties

Molecular formula
C7H6O2
Molar mass
122.12 g/mol
Exact mass
122.0368 Da
Density
1.2659 g/mL (at 15 °C)
Melting point
122.4 °C
Boiling point
249.2 °C
Critical temperature
477.9 °C (751.0 K)ChemSep
Critical pressure
44.7 barChemSep
Acentric factor
0.603ChemSep
Enthalpy of formation (gas)
−290.20 kJ/molChemSep
pKa
4.204 (25 °C)
Flash point
121 °C (closed cup)
Water solubility
290 mg/L (20 °C)
logP
1.38Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Health Hazard (GHS08)

Harmonised EU classification (CLP Annex VI, index 607-705-00-8), via PubChem.

Precautionary statements

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

Identifiers

CAS number
65-85-0
SMILES
O=C(O)c1ccccc1
InChIKey
WPYMKLBDIGXBTP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 8.21 (dd, J = 7.7, 1.6 Hz, 2H), 7.63 (m, J = 7.7, 1.6 Hz, 1H), 7.54 (m, J = 7.7 Hz, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 133.6, 130.5, 130.0, 128.3.
[M + H]+
[M + H]+ Calcd for C7H7O2 123.0441
[M + Na]+
[M + Na]+ Calcd for C7H6NaO2 145.0260
[M − H]−
[M − H]− Calcd for C7H5O2 121.0295
Elemental analysis
Anal. Calcd for C7H6O2: C, 68.85; H, 4.95.

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

19 names · show all
  • Benzenecarboxylic acid
  • Carboxybenzene
  • Dracylic acid
  • Phenylformic acid
  • Retarder BA
  • Retardex
  • Tenn-plas
  • Benzeneformic acid
  • Benzenemethanoic acid
  • Salvo liquid
  • Solvo powder
  • Phenylcarboxylic acid
  • HA 1
  • E 210
  • HA 1 (acid)
  • NSC 149
  • MENNO-Florades
  • Purox B
  • VevoVitall

Reactions

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 65-85-0. Each row opens the sheet with its composition and PDF.

Open in the SDS library

Work with Benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Denatonium3734-33-6Salt Sodium benzoate532-32-1Salt Ammonium benzoate1863-63-4Salt Calcium benzoate2090-05-3Salt Potassium benzoate582-25-2Salt Rizatriptan benzoate145202-66-0Salt Mercury benzoate583-15-3Salt Silver benzoate532-31-0Salt Ferric benzoate14534-87-3Salt Zinc benzoate553-72-0Salt Lithium benzoate553-54-8Salt Alogliptin benzoate850649-62-6Salt

Similar compounds

4-(1,2,2-Triphenyl vinyl)benzoic acid197153-87-082 % similar 4-Benzoylbenzoic acid611-95-078 % similar (1,1'-Biphenyl)-4-carboxylic acid92-92-274 % similar Terephthalic acid100-21-074 % similar Isophthalic acid121-91-568 % similar 4-Phenoxybenzoic acid2215-77-268 % similar p-Phenylazobenzoic acid1562-93-265 % similar [1,1′-Biphenyl]-3-carboxylic acid716-76-765 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Hydroxybenzaldehyde100-83-4 4-Hydroxybenzaldehyde123-08-0 Phenyl formate1864-94-4 1,3-Benzodioxole274-09-9 Tropolone533-75-5 Methyl-1,4-benzoquinone553-97-9 2-Furanacrolein623-30-3 Salicylaldehyde90-02-8

Elsewhere

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