Basic information
- Standard SMILES
O=C([O-])c1ccccc1- InChIKey
WPYMKLBDIGXBTP-UHFFFAOYSA-M- Molecular formula
- C7H5O2-
- Average molar mass
- 121.11 g/mol
- Monoisotopic mass
- 121.0289544
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
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.
Suppliers3 total
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海立崎生物医学研究中心18014399201 · [email protected]
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
Linked notes
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