4-(Trifluoromethyl)benzonitrile

C₈H₄F₃NCAS 455-18-5171.12 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₈H₄F₃N
Molar mass: 171.12 g/mol
Exact mass: 171.0296 Da
Density: 1.2784 g/mL (at 20 °C)
Melting point: 36–37 °C
Boiling point: 80–81 °C (at 20 Torr)
logP: 2.58Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H228 Flammable solid44.3% of notifiers
H302 Harmful if swallowed96.6% of notifiers
H312 Harmful in contact with skin54.5% of notifiers
H315 Causes skin irritation10.2% of notifiers
H319 Causes serious eye irritation10.2% of notifiers
H332 Harmful if inhaled52.3% of notifiers

Aggregated from 88 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P501

Identifiers

CAS number

455-18-5

SMILES

N#Cc1ccc(C(F)(F)F)cc1

InChIKey

DRNJIKRLQJRKMM-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H

Weigh it out

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

Names and synonyms

10 names

Benzonitrile, 4-(trifluoromethyl)-
p-Tolunitrile, α,α,α-trifluoro-
p-(Trifluoromethyl)benzonitrile
p-Cyanobenzotrifluoride
p-(Trifluoromethyl)cyanobenzene
α,α,α-Trifluoro-p-tolunitrile
4-Cyano-α,α,α-trifluorotoluene
NSC 88340
4-Trifluoromethyl-1-cyanobenzene
4-Cyanobenzotrifluoride

Work with 4-(Trifluoromethyl)benzonitrile

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

3,5-Bis(trifluoromethyl)benzonitrile27126-93-862 % similar 1,4-Bis(trifluoromethyl)benzene433-19-257 % similar 1,4-Dicyanobenzene623-26-757 % similar 2,5-Bis(trifluoromethyl)benzonitrile51012-27-257 % similar 4-((5-(Trifluoromethyl)pyridin-2-yl)oxy)benzonitrile175277-01-756 % similar 4-(1,1-Dimethylethyl)benzonitrile4210-32-656 % similar 4'-Trifluoromethylphenyl acetylene705-31-756 % similar 3-Fluoro-4-(trifluoromethyl)benzonitrile231953-38-155 % similar

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

Same formula

2,3,6-Trifluorobenzeneacetonitrile114152-21-5 2,4,5-Trifluorophenylacetonitrile220141-74-2 2,4,6-Trifluorophenylacetonitrile220227-80-5 3,4,5-Trifluorophenylacetonitrile220228-03-5 2,3,4-Trifluorophenylacetonitrile243666-13-9 3-(Trifluoromethyl)benzonitrile368-77-4 2-(Trifluoromethyl)benzonitrile447-60-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook