4-Cyanophenylacetic acid

C9H7NO2CAS 5462-71-5161.16 g/mol

Open in Covalent MOL file
NOOH
Carboxylic acidNitrile

Properties

Molecular formula
C9H7NO2
Molar mass
161.16 g/mol
Exact mass
161.0477 Da
Melting point
152–154 °C
logP
1.19Crippen estimate
Polar surface area
61.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 75 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
5462-71-5
SMILES
N#Cc1ccc(CC(=O)O)cc1
InChIKey
WEBXRQONNWEETE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)

Weigh it out

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Names and synonyms

6 names
  • Benzeneacetic acid, 4-cyano-
  • Acetic acid, (p-cyanophenyl)-
  • 4-Cyanobenzeneacetic acid
  • (p-Cyanophenyl)acetic acid
  • NSC 14104
  • 2-(4-Cyanophenyl)acetic acid

Work with 4-Cyanophenylacetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(4-Cyanophenyl)propanoic acid42287-94-572 % similar 1,4-Benzenediacetic acid7325-46-467 % similar 3-Cyanobenzeneacetic acid1878-71-366 % similar 4-(Hydroxymethyl)phenylacetic acid73401-74-861 % similar Phenylacetic acid103-82-260 % similar N-(4-Cyanophenyl)glycine42288-26-658 % similar Felbinac5728-52-958 % similar 4-Hydroxyphenylacetic acid156-38-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Phenyl-5(4H)-isoxazolone1076-59-1 8-Hydroxyquinoline N-oxide1127-45-3 7-Methylisatin1127-59-9 Methyl 4-cyanobenzoate1129-35-7 Azlactone1199-01-5 Methyl m-cyanobenzoate13531-48-1 Indole-2-carboxylic acid1477-50-5 8-Hydroxyquinolin-2(1H)-one15450-76-7

Elsewhere

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