2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile

C₉H₅F₄NCAS 239087-10-6203.14 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₉H₅F₄N
Molar mass: 203.14 g/mol
Exact mass: 203.0358 Da
logP: 2.91Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H331 Toxic if inhaled97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

239087-10-6

SMILES

N#CCc1cccc(C(F)(F)F)c1F

InChIKey

VUUVDTMSSVKPDJ-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F4N/c10-8-6(4-5-14)2-1-3-7(8)9(11,12)13/h1-3H,4H2

Weigh it out

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

Names and synonyms

4 names

Benzeneacetonitrile, 2-fluoro-3-(trifluoromethyl)-
(2-Fluoro-3-trifluoromethylphenyl)acetonitrile
2-[2-Fluoro-3-(trifluoromethyl)phenyl]acetonitrile
2-Fluoro-3-(trifluoromethyl)phenylacetonitrile

Work with 2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile

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

2-(Trifluoromethyl)benzeneacetonitrile3038-47-974 % similar 2,3-Difluorophenylacetonitrile145689-34-560 % similar 1-(Bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene184970-25-058 % similar 2-Fluoro-3-(trifluoromethyl)benzyl alcohol207981-45-158 % similar 2-Fluoro-3-(trifluoromethyl)benzylamine239135-49-058 % similar 2-(3-Chloro-2-fluorophenyl)acetonitrile261762-98-558 % similar 2-Fluoro-3-(trifluoromethyl)benzonitrile146070-35-154 % similar 2,5-Bis(trifluoromethyl)phenylacetonitrile302911-99-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-6-(trifluoromethyl)phenylacetonitrile179946-34-0 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile220227-59-8 4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-6 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-7 3-Fluoro-5-(trifluoromethyl)phenylacetonitrile239087-12-8 5-Fluoro-2-(trifluoromethyl)phenylacetonitrile242812-09-5 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile80141-94-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook