3-(1-Cyanoethyl)benzoic acid

C₁₀H₉NO₂CAS 5537-71-3175.19 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

Properties

Molecular formula: C₁₀H₉NO₂
Molar mass: 175.19 g/mol
Exact mass: 175.0633 Da
logP: 2.01Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed95.5% of notifiers
H317 May cause an allergic skin reaction90.9% of notifiers
H318 Causes serious eye damage90.9% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number

5537-71-3

SMILES

CC(C#N)c1cccc(C(=O)O)c1

InChIKey

IRYIYPWRXROPSX-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)

Weigh it out

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

Names and synonyms

6 names

Benzoic acid, 3-(1-cyanoethyl)-
Benzoic acid, m-(1-cyanoethyl)-
2-(3-Carboxyphenyl)propionitrile
m-(1-Cyanoethyl)benzoic acid
NSC 113992
DF 2107Y

Work with 3-(1-Cyanoethyl)benzoic 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-Benzoyl-α-methylbenzeneacetonitrile42872-30-068 % similar Isophthalic acid121-91-551 % similar 3-Cyanobenzoic acid1877-72-151 % similar 2-Phenylpropionitrile1823-91-250 % similar 3-Isopropoxybenzoic acid60772-67-048 % similar [1,1′-Biphenyl]-3-carboxylic acid716-76-748 % similar m-Toluic acid99-04-748 % similar 3-Benzoylbenzoic acid579-18-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl indole-5-carboxylate1011-65-0 5-Methylindole-2-carboxylic acid10241-97-1 Methyl 4-cyano-2-methylbenzoate103261-67-2 5-Methoxyindole-3-carbaldehyde10601-19-1 Methyl 1H-indole-2-carboxylate1202-04-6 1-Methyl-1H-indole-2-carboxylic acid16136-58-6 2,3,4,5-Tetrahydro-1H-1-benzazepine-2,5-dione16511-38-9 4-Hydroxy-1-methyl-2(1H)-quinolinone1677-46-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook