[3-(Trifluoromethyl)phenyl]acetonitrile

C₉H₆F₃NCAS 2338-76-3185.15 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₉H₆F₃N
Molar mass: 185.15 g/mol
Exact mass: 185.0452 Da
Boiling point: 92–93 °C (at 4 Torr)
logP: 2.77Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H226 Flammable liquid and vapor91.8% of notifiers
H302 Harmful if swallowed98% of notifiers
H312 Harmful in contact with skin95.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled98% of notifiers
H335 May cause respiratory irritation95.9% of notifiers

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

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

2338-76-3

SMILES

N#CCc1cccc(C(F)(F)F)c1

InChIKey

JOIYKSLWXLFGGR-UHFFFAOYSA-N

InChI

InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2

Weigh it out

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

Names and synonyms

9 names

Benzeneacetonitrile, 3-(trifluoromethyl)-
Acetonitrile, (α,α,α-trifluoro-m-tolyl)-
3-(Trifluoromethyl)benzeneacetonitrile
(α,α,α-Trifluoro-m-tolyl)acetonitrile
m-Trifluoromethylphenylacetonitrile
3-(Trifluoromethyl)benzyl cyanide
m-Trifluoromethylbenzyl cyanide
1-[3-(Trifluoromethyl)phenyl]acetonitrile
2-[3-(Trifluoromethyl)phenyl]acetonitrile

Work with [3-(Trifluoromethyl)phenyl]acetonitrile

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)benzeneacetonitrile85068-32-268 % similar 1,3-Benzenediacetonitrile626-22-262 % similar 3,3'-Bis(trifluoromethyl)diphenylmethane86845-35-461 % similar 2-(((3-(Trifluoromethyl)phenyl)methyl)sulfonyl)acetonitrile175276-81-060 % similar 3-Fluoro-5-(trifluoromethyl)phenylacetonitrile239087-12-858 % similar 3-Fluorobenzeneacetonitrile501-00-858 % similar 3-(Trifluoromethyl)benzyl mercaptan25697-55-656 % similar 3-(Trifluoromethyl)benzylamine2740-83-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(Trifluoromethyl)-1H-indole100846-24-0 4-(Trifluoromethyl)-1H-indole128562-95-8 6-(Trifluoromethyl)indole13544-43-9 4-(Trifluoromethyl)benzeneacetonitrile2338-75-2 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-1 2-(Trifluoromethyl)benzeneacetonitrile3038-47-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook