chempirical

3-(Chloromethyl)benzonitrile

C8H6ClNCAS 64407-07-4151.59 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
68–68.5 °C
logP
2.30Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
64407-07-4
SMILES
N#Cc1cccc(CCl)c1
InChIKey
WRXVOTDGLNPNND-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2

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Names and synonyms

5 names
  • Benzonitrile, 3-(chloromethyl)-
  • m-Cyanobenzyl chloride
  • m-(Chloromethyl)benzonitrile
  • 3-Cyanobenzyl chloride
  • m-Nitrilebenzyl chloride

Work with 3-(Chloromethyl)benzonitrile

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

3-(Hydroxymethyl)benzonitrile874-97-563 % similar 3-Cyanobenzyl bromide28188-41-261 % similar 4-Cyanobenzyl chloride874-86-259 % similar 1,3-Bis(chloromethyl)benzene626-16-458 % similar Isophthalonitrile626-17-558 % similar 3-Chlorobenzonitrile766-84-753 % similar 3-Cyanobenzeneacetic acid1878-71-351 % similar 3-Chlorobenzyl chloride620-20-250 % 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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