4-Chloro-α-(1-methylethyl)benzeneacetonitrile

C₁₁H₁₂ClNCAS 2012-81-9193.67 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₁₁H₁₂ClN
Molar mass: 193.67 g/mol
Exact mass: 193.0658 Da
Boiling point: 109 °C (at 0.8 Torr)
logP: 3.60Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Identifiers

CAS number

2012-81-9

SMILES

CC(C)C(C#N)c1ccc(Cl)cc1

InChIKey

RBGSZIRWNWQDOK-UHFFFAOYSA-N

InChI

InChI=1S/C11H12ClN/c1-8(2)11(7-13)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3

Weigh it out

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

Names and synonyms

7 names

Benzeneacetonitrile, 4-chloro-α-(1-methylethyl)-
Butyronitrile, 2-(p-chlorophenyl)-3-methyl-
2-(p-Chlorophenyl)-3-methylbutyronitrile
4-Chloro-α-isopropylbenzyl cyanide
2-(4-Chlorophenyl)-3-methylbutyronitrile
3-Methyl-2-(4′-chlorophenyl)-butyronitrile
2-(4-Chlorophenyl)-3-methylbutanenitrile

Work with 4-Chloro-α-(1-methylethyl)benzeneacetonitrile

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

2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile20850-49-151 % similar (+)-1-(4-Chlorophenyl)ethylamine27298-99-344 % similar 1-(4-Chlorophenyl)ethanol3391-10-444 % similar (-)-1-(4-Chlorophenyl)ethylamine4187-56-844 % similar 1-(4-Chlorophenyl)ethylamine6299-02-144 % similar 2-(4-Chlorophenyl)-3-methylbutyric acid2012-74-039 % similar 4-Chlorobenzhydryl chloride134-83-839 % similar 4-Amino-2-chloro-α-(4-chlorophenyl)-5-methylbenzeneacetonitrile61437-85-239 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Chloro-2,3,3-trimethyl-3H-indole25981-83-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook