4-Oxo-1-phenylcyclohexanecarbonitrile

C₁₃H₁₃NOCAS 25115-74-6199.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₃NO
Molar mass: 199.25 g/mol
Exact mass: 199.0997 Da
Melting point: 114–115 °C
Boiling point: 148–150 °C (at 0.4 Torr)
logP: 2.59Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled12.5% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation37.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

25115-74-6

SMILES

N#CC1(c2ccccc2)CCC(=O)CC1

InChIKey

GKXOABVSZWCJJK-UHFFFAOYSA-N

InChI

InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2

Weigh it out

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

Names and synonyms

6 names

Cyclohexanecarbonitrile, 4-oxo-1-phenyl-
4-Cyano-4-phenylcyclohexanone
4-Phenyl-4-cyanocyclohexanone
4-Phenyl-4-cyanocyclohexan-1-one
4-Oxo-1-phenylcyclohexane-1-carbonitrile
4-Oxo-1-phenylcyclohexanenitrile

Work with 4-Oxo-1-phenylcyclohexanecarbonitrile

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-Fluorophenyl)-4-oxocyclohexanecarbonitrile56326-98-874 % similar 1-Phenylcyclopropanecarbonitrile935-44-466 % similar 1-Phenylcyclopentanecarbonitrile77-57-661 % similar 4-Cyano-4-phenylpiperidine hydrochloride51304-58-651 % similar 1-Benzyl-4-cyano-4-phenylpiperidine hydrochloride71258-18-945 % similar 1-(4-Bromophenyl)cyclopropanecarbonitrile124276-67-144 % similar 1-(4-Chlorophenyl)cyclobutanecarbonitrile28049-61-842 % similar 4-Bromo-2,2-diphenylbutyronitrile39186-58-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methoxydiphenylamine101-16-6 4-(Benzylamino)phenol103-14-0 4-Phenoxybenzenemethanamine107622-80-0 N-(4-Methoxyphenyl)aniline1208-86-2 2-Aminobenzhydrol13209-38-6 3-(Benzyloxy)aniline1484-26-0 2-Benzyloxyaniline20012-63-9 1,2,3,9-Tetrahydro-9-methyl-4H-carbazol-4-one27387-31-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook