Cyclohexanecarbonitrile

C₇H₁₁NCAS 766-05-2109.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₁N
Molar mass: 109.17 g/mol
Exact mass: 109.0891 Da
Density: 0.919 g/mL (at 19 °C)
Melting point: 11 °C
Boiling point: 75–77 °C (at 16 Torr)
logP: 2.09Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301+H311 Toxic if swallowed or in contact with skin12.2% of notifiers
H301 Toxic if swallowed98% of notifiers
H311 Toxic in contact with skin95.9% of notifiers
H412 Harmful to aquatic life with long lasting effects12.2% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P262, P264, P270, P273, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, P501

Identifiers

CAS number

766-05-2

SMILES

N#CC1CCCCC1

InChIKey

VBWIZSYFQSOUFQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2

Weigh it out

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

Names and synonyms

6 names

Hexahydrobenzonitrile
Cyanocyclohexane
Cyclohexyl cyanide
Cyclohexanecarboxylic acid nitrile
Cyclohexanenitrile
NSC 17557

Reactions

Nitriles from ketones: cyclohexanecarbonitrileproduct

Work with Cyclohexanecarbonitrile

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

Cyclopentanecarbonitrile4254-02-893 % similar Cyclobutanecarbonitrile4426-11-381 % similar Cyclopropyl cyanide5500-21-069 % similar 1,3,6-Hexanetricarbonitrile1772-25-457 % similar Tetrahydro-2H-pyran-4-carbonitrile4295-99-252 % similar 4-Cyanopiperidine4395-98-652 % similar 4-Piperidinecarbonitrile hydrochloride240401-22-346 % similar 4-Oxocyclohexane-1-carbonitrile34916-10-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2,5-Trimethyl-1H-pyrrole930-87-0 Cyclohexyl isocyanide931-53-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook