chempirical

4-Cyanobenzyl chloride

C8H6ClNCAS 874-86-2151.59 g/mol

Open in Covalent MOL file
NCl
Alkyl halideNitrile

Properties

Molecular formula
C8H6ClN
Molar mass
151.59 g/mol
Exact mass
151.0189 Da
Melting point
80–81 °C
logP
2.30Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
874-86-2
SMILES
N#Cc1ccc(CCl)cc1
InChIKey
LOQLDQJTSMKBJU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2

Weigh it out

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

Names and synonyms

12 names
  • Benzonitrile, 4-(chloromethyl)-
  • p-Tolunitrile, α-chloro-
  • 4-(Chloromethyl)benzonitrile
  • p-Cyanobenzyl chloride
  • 4-(Chloromethyl)benzeneacetonitrile
  • α-Chloro-p-tolunitrile
  • α-Chloro-p-toluonitrile
  • p-(Chloromethyl)benzonitrile
  • (4-Cyanophenyl)methyl chloride
  • NSC 44855
  • NSC 6307
  • α-Chloro-p-cyanotoluene

Work with 4-Cyanobenzyl chloride

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

4,4'-(1-Methylene) bis-benzonitrile10466-37-263 % similar 3-(Chloromethyl)benzonitrile64407-07-459 % similar Xylylene dichloride623-25-657 % similar 1,4-Dicyanobenzene623-26-757 % similar 4-Cyanobenzylamine10406-25-456 % similar 4-Cyanobenzyl bromide17201-43-356 % similar 4-Ethylbenzonitrile25309-65-356 % similar 4-Cyanophenylacetonitrile876-31-356 % similar

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

Same formula

(4-Chlorophenyl)acetonitrile140-53-4 3-Chlorobenzeneacetonitrile1529-41-5 5-Chloroindole17422-32-1 6-Chloroindole17422-33-2 3-Chloro-4-methylbenzonitrile21423-81-4 4-Chloroindole25235-85-2 (2-Chlorophenyl)acetonitrile2856-63-5 4-Chloro-2-methylbenzonitrile50712-68-0

Elsewhere

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