Benzoic acid
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CAS Number 65-85-0
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Catalog Number io-1805
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Classification Acids
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Molecular Weight 122.1200
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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 |
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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 |