4-Cyanophenylacetic acid

C₉H₇NO₂CAS 5462-71-5161.16 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

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

Type any one amount. The others follow from the molar mass.

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

1,4-Benzenediacetic acid7325-46-467 % similar 3-Cyanobenzeneacetic acid1878-71-366 % similar Phenylacetic acid103-82-260 % similar N-(4-Cyanophenyl)glycine42288-26-658 % similar Felbinac5728-52-958 % similar 4-Hydroxyphenylacetic acid156-38-756 % similar 4-(Bromomethyl)phenylacetic acid13737-36-555 % similar 4-Iodophenylacetic acid1798-06-755 % 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-Hydroxy-1H-quinolin-2-one15450-76-7

Elsewhere

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