chempirical

3,4-Dichlorobenzeneacetonitrile

C8H5Cl2NCAS 3218-49-3186.03 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
41–42 °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
3218-49-3
SMILES
N#CCc1ccc(Cl)c(Cl)c1
InChIKey
QWZNCAFWRZZJMA-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2

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Names and synonyms

6 names
  • Benzeneacetonitrile, 3,4-dichloro-
  • Acetonitrile, (3,4-dichlorophenyl)-
  • (3,4-Dichlorophenyl)acetonitrile
  • 3,4-Dichlorobenzyl cyanide
  • NSC 111725
  • 2-(3,4-Dichlorophenyl)acetonitrile

Work with 3,4-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

1,3-Benzenediacetonitrile626-22-259 % similar 1,4-Benzenediacetonitrile622-75-356 % similar (4-Chlorophenyl)acetonitrile140-53-455 % similar 3-Chlorobenzeneacetonitrile1529-41-555 % similar (2-Chlorophenyl)acetonitrile2856-63-553 % similar 3,4-Dichlorobenzyl chloride102-47-652 % similar 2-Naphthaleneacetonitrile7498-57-952 % similar 3,4-Dichlorobenzenemethanamine102-49-850 % 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 2,4-Dichlorobenzeneacetonitrile6306-60-1

Elsewhere

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