4′-Butyl-4-cyanobiphenyl

C₁₇H₁₇NCAS 52709-83-8235.33 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₇H₁₇N
Molar mass: 235.33 g/mol
Exact mass: 235.1361 Da
Boiling point: 190–195 °C (at 2 Torr)
logP: 4.57Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H413 May cause long lasting harmful effects to aquatic life50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

52709-83-8

SMILES

CCCCc1ccc(-c2ccc(C#N)cc2)cc1

InChIKey

PJPLBHHDTUICNN-UHFFFAOYSA-N

InChI

InChI=1S/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3

Weigh it out

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

Names and synonyms

13 names · show all

[1,1'-Biphenyl]-4-carbonitrile, 4'-butyl-
[1,1′-Biphenyl]-4-carbonitrile, 4′-butyl-
4′-Butyl[1,1′-biphenyl]-4-carbonitrile
4′-Butyl-4-biphenylcarbonitrile
4′-n-Butyl-4-cyanobiphenyl
CB 4 (liquid crystal)
4-Butyl-4′-cyanobiphenyl
4-Cyano-4′-n-butylbiphenyl
CB 4
4-Butyl-4′-cyano-1,1′-biphenyl
4CB
4-Cyano-4′-butylbiphenyl
4-Cyano-4′-butyl-1,1′-biphenyl

Work with 4′-Butyl-4-cyanobiphenyl

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

4-Cyano-4′-pentylbiphenyl40817-08-189 % similar 4′′-Pentyl-4-cyano-p-terphenyl54211-46-089 % similar 4-Butylbenzonitrile20651-73-488 % similar 6CB41122-70-786 % similar 4′-Heptyl-4-cyanobiphenyl41122-71-886 % similar 4'-Octyl-4-cyanobiphenyl52709-84-986 % similar 3CB58743-76-382 % similar 4-Ethyl-4′-cyanobiphenyl58743-75-267 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook