3CB

C₁₆H₁₅NCAS 58743-76-3221.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₆H₁₅N
Molar mass: 221.30 g/mol
Exact mass: 221.1204 Da
Boiling point: 165–170 °C (at 2 Torr)
logP: 4.18Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

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

58743-76-3

SMILES

CCCc1ccc(-c2ccc(C#N)cc2)cc1

InChIKey

XFMPTZWVMVMELB-UHFFFAOYSA-N

InChI

InChI=1S/C16H15N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3H2,1H3

Weigh it out

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

Names and synonyms

6 names

[1,1′-Biphenyl]-4-carbonitrile, 4′-propyl-
4′-Propyl[1,1′-biphenyl]-4-carbonitrile
4′-Propyl-4-cyanobiphenyl
CB 3
4-Cyano-4′-propyl-1,1′-biphenyl
4-Cyano-4′-propylbiphenyl

Work with 3CB

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′-Butyl-4-cyanobiphenyl52709-83-882 % similar 4-Cyano-4′-pentylbiphenyl40817-08-179 % similar 4′′-Pentyl-4-cyano-p-terphenyl54211-46-079 % similar 6CB41122-70-777 % similar 4′-Heptyl-4-cyanobiphenyl41122-71-877 % similar 4'-Octyl-4-cyanobiphenyl52709-84-977 % similar 4-Butylbenzonitrile20651-73-471 % similar 4-Ethyl-4′-cyanobiphenyl58743-75-269 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Ethyl-2-phenyl-1H-indole13228-39-2 Dizocilpine77086-21-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook