Systematic / IUPAC Name: Benzoic acid
ID: Reference332
Other Names:
Benzeneformic acid;
Benzenecarboxylic acid;
Phenylformic acid;
Carboxybenzene;
Benzenemethanoic acid
; more
Formula: C7H6O2
Class: Industrial Chemicals Excipients/Additives/Colorants Endogenous Metabolites
Benzoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Used Instruments | Orbitrap Elite; Q Exactive Orbitrap |
No. of Spectral Trees | 2 |
No. of Spectra | 239 |
Tandem Spectra | MS1, MS2 |
Ionization Methods | ESI |
Analyzers | FT |
Last Modification | 12/17/2014 10:45:29 AM |
InChI | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
InChI Key | WPYMKLBDIGXBTP-UHFFFAOYSA-N |
Canonical SMILES | C1=CC=C(C=C1)C(=O)O |
CAS | 65850 |
Splash | |
Other Names |
Benzeneformic acid; Benzenecarboxylic acid; Phenylformic acid; Carboxybenzene; Benzenemethanoic acid; Phenylcarboxylic acid; Phenylcarboxylate; Benzenecarboxylate; Dracylic acid; Retardex; Diacylic acid; Oracylic acid |
ChEMBL | CHEMBL541 |
Wikipedia | Benzoic acid |
HMDb | HMDB01870 |
ChEBI | CHEBI:30746 |
ChemSpider | 238; 21170273 |
ChemIDPlus | 000065850; 000532321; 000553548; 000582252; 000583153; 000094439; 000766767; 004337660; 003734336; 008000951 |
PubChem | 243 |
KEGG | C00180; C03096; C13403; D00675; D00038; D02277; D02294; D02409; C00539 |