(1,1'-Biphenyl)-4-carbonitrile

C₁₃H₉NCAS 2920-38-9179.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₉N
Molar mass: 179.22 g/mol
Exact mass: 179.0735 Da
Melting point: 85–86 °C
logP: 3.23Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed30.5% of notifiers
H312 Harmful in contact with skin31.2% of notifiers
H332 Harmful if inhaled31.2% of notifiers
H411 Toxic to aquatic life with long lasting effects69.5% of notifiers

Aggregated from 154 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, P501

Identifiers

CAS number

2920-38-9

SMILES

N#Cc1ccc(-c2ccccc2)cc1

InChIKey

BPMBNLJJRKCCRT-UHFFFAOYSA-N

InChI

InChI=1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H

Weigh it out

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

Names and synonyms

14 names · show all

4-Cyanobiphenyl
[1,1′-Biphenyl]-4-carbonitrile
4-Biphenylcarbonitrile
p-Cyanobiphenyl
p-Phenylbenzonitrile
4-Phenylbenzonitrile
4-Cyanodiphenyl
4-Biphenylnitrile
1,1′-Biphenyl-4-yl cyanide
NSC 176013
4-Cyano-1,1′-biphenyl
p-Cyanophenyl benzene
1,1′-Biphenyl-4-ylcarbonitrile
4-Phenylphenyl isocyanide

Reactions

Suzuki–Miyaura coupling: 4-bromobenzonitrile + phenylboronic acid → 4-cyanobiphenylproduct

Work with (1,1'-Biphenyl)-4-carbonitrile

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

(1,1'-Biphenyl)-4,4'-dicarbonitrile1591-30-683 % similar Benzonitrile100-47-068 % similar 1,4-Dicyanobenzene623-26-767 % similar 4′-Cyano-4-hydroxybiphenyl19812-93-263 % similar 4′-Amino[1,1′-biphenyl]-4-carbonitrile4854-84-663 % similar 4′-Methyl[1,1′-biphenyl]-4-carbonitrile50670-50-363 % similar 4-Phenoxybenzonitrile3096-81-956 % similar para-Quaterphenyl135-70-656 % similar

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

Same formula

Phenanthridine229-87-8 Benzo[h]quinoline230-27-3 2-Cyanobiphenyl24973-49-7 Acridine260-94-6 Benzo[f]quinoline85-02-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook