Benzoic acid
  • CAS Number 65-85-0
  • Catalog Number io-1805
  • Classification Acids
  • Molecular Weight 122.1200
  • SMILES C1=CC=C(C=C1)C(=O)O
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Benzoic acid is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate.

1 benzoic acid
2 Dracylic acid
3 benzenecarboxylic acid
4 Carboxybenzene
5 Benzeneformic acid
Molecular Formula C7H6O2
Canonical SMILES C1=CC=C(C=C1)C(=O)O
Isomeric SMILES C1=CC=C(C=C1)C(=O)O
Molecular Weight 122.1200
InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-N
InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
XLogP 1.9000
ExactMass 122.0368
MonoisotopicMass 122.0368
TPSA 37.3000
Complexity 104.0000
Charge 0.0000
HBondDonorCount 1
HBondAcceptorCount 2
RotatableBondCount 1
HeavyAtomCount 9
IsotopeAtomCount 0
AtomStereoCount 0
DefinedAtomStereoCount 0
UndefinedAtomStereoCount 0
BondStereoCount 0
DefinedBondStereoCount 0
UndefinedBondStereoCount 0
CovalentUnitCount 1
PatentCount 591213
PatentFamilyCount 212036
LiteratureCount 25551