7-Bromoheptanenitrile

C₇H₁₂BrNCAS 20965-27-9190.08 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₇H₁₂BrN
Molar mass: 190.08 g/mol
Exact mass: 189.0153 Da
Boiling point: 140–141 °C (at 14 Torr)
logP: 2.86Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation90.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

20965-27-9

SMILES

N#CCCCCCCBr

InChIKey

HVVQSKCGHAPHMV-UHFFFAOYSA-N

InChI

InChI=1S/C7H12BrN/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.

Names and synonyms

4 names

Heptanenitrile, 7-bromo-
6-Cyanohexyl bromide
7-Bromoheptanonitrile
NSC 60131

Work with 7-Bromoheptanenitrile

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

6-Bromohexanenitrile6621-59-6100 % similar 5-Bromovaleronitrile5414-21-194 % similar 4-Bromobutyronitrile5332-06-979 % similar Nonanedinitrile1675-69-067 % similar Sebaconitrile1871-96-167 % similar Dodecanedinitrile4543-66-267 % similar Octanedinitrile629-40-367 % similar Pimelonitrile646-20-867 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook