3-Benzoyl-α-methylbenzeneacetonitrile

C₁₆H₁₃NOCAS 42872-30-0235.29 g/mol

Open in Covalent MOL file

Ketone Nitrile

Properties

Molecular formula: C₁₆H₁₃NO
Molar mass: 235.29 g/mol
Exact mass: 235.0997 Da
logP: 3.54Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation77.4% of notifiers
H319 Causes serious eye irritation77.4% of notifiers
H335 May cause respiratory irritation75.5% of notifiers
H411 Toxic to aquatic life with long lasting effects18.9% of notifiers

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

42872-30-0

SMILES

CC(C#N)c1cccc(C(=O)c2ccccc2)c1

InChIKey

RGYOCHMZSLUCNP-UHFFFAOYSA-N

InChI

InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3

Weigh it out

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

Names and synonyms

4 names

Benzeneacetonitrile, 3-benzoyl-α-methyl-
2-(3-Benzoylphenyl)propionitrile
2-(m-Benzoylphenyl)propionitrile
2-(3-Benzoylphenyl)propanenitrile

Work with 3-Benzoyl-α-methylbenzeneacetonitrile

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-(1-Cyanoethyl)benzoic acid5537-71-368 % similar 2-Phenylpropionitrile1823-91-256 % similar Ketoprofen22071-15-456 % similar (+)-Ketoprofen22161-81-556 % similar 1,3-Dibenzoylbenzene3770-82-953 % similar 3-Methylbenzophenone643-65-250 % similar 3-Bromobenzophenone1016-77-946 % similar 3-Chlorobenzophenone1016-78-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Benzyl-1H-indole-3-carbaldehyde10511-51-0 1-Methyl-2-phenyl-1H-indole-3-carboxaldehyde1757-72-8 5-Methyl-3,4-diphenyl-isoxazole37928-17-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook