Benzoate
Basic information
- CAS
766-76-7- Standard SMILES
O=C([O-])c1ccccc1- InChIKey
WPYMKLBDIGXBTP-UHFFFAOYSA-M- Molecular formula
- C7H5O2-
- Average molar mass
- 121.11 g/mol
- Monoisotopic mass
- 121.0289544
Overview
Benzoate is the simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate base of a benzoic acid.
Names & identifiers
- Preferred name
- Benzoate
- IUPAC
- benzoate
- English name
- benzoate
- Molecular formula
- C7H5O2-
- Molecular weight
- 0
Names & synonyms
benzoatePhenylformateBenzeneformateBenzenemethanoatePhenylcarboxylateBenzenecarboxylateDTXSID4043771CHEBI:16150RefChem:327713DTXCID2023771766-76-7benzoate anion
Show more names
Benzoic acid, ion(1-)benzoic acid anionOracyclic acidRetarded BAbenzene-carboxylateBenzene formic acidGTPL4565BDBM36181
Database identifiers
- CAS
766-76-7- PubChem CID
- 242
- DTXSID
DTXSID4043771- ChEBI
CHEBI:16150- Nikkaji
- J215.808F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 40.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- -1
- Complexity
- 98
Physicochemical properties
- Melting point
- 119 °C · 119 °C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Chemistry & industry
Uses & manufacturing
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Additional notes
DefinitionChEBI: The simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1.
Related reactions
130 records
Compound notes
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