7-Chloroheptanenitrile

C₇H₁₂ClNCAS 22819-91-6145.63 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

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 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

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

4 names

Heptanenitrile, 7-chloro-
7-Chloroheptanonitrile
1-Chloro-6-cyanohexane
7-Chloroheptane-1-nitrile

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 4-Chlorobutyronitrile628-20-679 % similar Nonanedinitrile1675-69-067 % similar Sebaconitrile1871-96-167 % similar Dodecanedinitrile4543-66-267 % similar Octanedinitrile629-40-367 % similar Pimelonitrile646-20-867 % similar Adiponitrile111-69-361 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook