1-(4-Chlorophenyl)cyclobutanecarbonitrile

C₁₁H₁₀ClNCAS 28049-61-8191.66 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₁₁H₁₀ClN
Molar mass: 191.66 g/mol
Exact mass: 191.0502 Da
Boiling point: 110–112 °C (at 0.5 Torr)
logP: 3.29Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.9% of notifiers
H312 Harmful in contact with skin95.7% of notifiers
H315 Causes skin irritation10.6% of notifiers
H319 Causes serious eye irritation10.6% of notifiers
H332 Harmful if inhaled95.7% of notifiers

Aggregated from 47 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, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

28049-61-8

SMILES

N#CC1(c2ccc(Cl)cc2)CCC1

InChIKey

XQONXPWVIZZJIL-UHFFFAOYSA-N

InChI

InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2

Weigh it out

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

Names and synonyms

6 names

Cyclobutanecarbonitrile, 1-(4-chlorophenyl)-
Cyclobutanecarbonitrile, 1-(p-chlorophenyl)-
1-(p-Chlorophenyl)cyclobutanecarbonitrile
NSC 154613
1-(4-Chlorophenyl)cyclobutane-1-carbonitrile
1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile

Work with 1-(4-Chlorophenyl)cyclobutanecarbonitrile

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-Phenylcyclopentanecarbonitrile77-57-660 % similar 1-Phenylcyclopropanecarbonitrile935-44-453 % similar Myclobutanil88671-89-052 % similar 1-(4-Bromophenyl)cyclopropanecarbonitrile124276-67-152 % similar 1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile56326-98-843 % similar 4-Oxo-1-phenylcyclohexanecarbonitrile25115-74-642 % similar 1-(p-Chlorophenyl)cyclobutanecarboxylic acid50921-39-642 % similar 4-Cyano-4-phenylpiperidine hydrochloride51304-58-642 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-2,8-dimethylquinoline32314-39-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook