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

C11H12ClNCAS 2012-81-9193.67 g/mol

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NCl
Aryl halideNitrile

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 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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Names and synonyms

8 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
  • Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-

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 2,3-Diphenylbutanedinitrile15146-07-345 % 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 (1R)-1-(4-Chlorophenyl)ethan-1-ol75968-40-044 % similar (S)-4-Chloro-alpha-methylbenzyl alcohol99528-42-444 % 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

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