chempirical

7-Chloroheptanenitrile

C7H12ClNCAS 22819-91-6145.63 g/mol

Open in Covalent MOL file
NCl
Alkyl halideNitrile

Properties

Molecular formula
C7H12ClN
Molar mass
145.63 g/mol
Exact mass
145.0658 Da
Density
1.003 g/mL (at 20.5 °C)
Boiling point
131–132 °C (at 15 Torr)
logP
2.70Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5

Identifiers

CAS number
22819-91-6
SMILES
N#CCCCCCCCl
InChIKey
FXBITRHTKQZLRX-UHFFFAOYSA-N
InChI
InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2

Weigh it out

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

Names and synonyms

3 names
  • Heptanenitrile, 7-chloro-
  • 7-Chloroheptanonitrile
  • 1-Chloro-6-cyanohexane

Work with 7-Chloroheptanenitrile

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

5-Chloropentanenitrile6280-87-194 % similar Dodecanedinitrile4543-66-267 % similar Octanedinitrile629-40-367 % similar Pimelonitrile646-20-867 % similar Adiponitrile111-69-361 % similar 3-Chloropropionitrile542-76-760 % similar Octanenitrile124-12-950 % similar Decanenitrile1975-78-650 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook