chempirical

2,4-Dichlorobenzeneacetonitrile

C8H5Cl2NCAS 6306-60-1186.03 g/mol

Open in Covalent MOL file
NClCl
Aryl halideNitrile

Properties

Molecular formula
C8H5Cl2N
Molar mass
186.03 g/mol
Exact mass
184.9799 Da
Melting point
57–59 °C
Boiling point
170 °C (at 12 Torr)
logP
3.06Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
6306-60-1
SMILES
N#CCc1ccc(Cl)cc1Cl
InChIKey
VJARIBGMDPJLCL-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2

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Names and synonyms

6 names
  • Benzeneacetonitrile, 2,4-dichloro-
  • Acetonitrile, (2,4-dichlorophenyl)-
  • 2-(2,4-Dichlorophenyl)acetonitrile
  • 2,4-Dichlorobenzyl cyanide
  • 2,4-Dichlorophenylacetonitrile
  • NSC 22988

Work with 2,4-Dichlorobenzeneacetonitrile

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-Chlorophenyl)acetonitrile2856-63-566 % similar 4-Chloro-2-fluorobenzeneacetonitrile75279-53-764 % similar 2,4-Dichlorobenzyl chloride94-99-555 % similar 2,4-Dichlorobenzyl alcohol1777-82-853 % similar 2,4-Dichlorobenzyl bromide20443-99-653 % similar 2,4-Dichlorobenzenemethanethiol59293-67-353 % similar 2,4-Dichlorobenzenemethanamine95-00-153 % similar 5-Chlorobenzo[B]thiophene-3-acetonitrile23799-60-253 % similar

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

Same formula

4,6-Dichloro-1H-indole101495-18-5 5,6-Dichloro-1H-indole121859-57-2 2,6-Dichlorobenzeneacetonitrile3215-64-3 3,4-Dichlorobenzeneacetonitrile3218-49-3

Elsewhere

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