2-Chloro-5-(trifluoromethyl)benzeneacetonitrile

C₉H₅ClF₃NCAS 22902-88-1219.59 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₉H₅ClF₃N
Molar mass: 219.59 g/mol
Exact mass: 219.0063 Da
logP: 3.42Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed83.3% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 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, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22902-88-1

SMILES

N#CCc1cc(C(F)(F)F)ccc1Cl

InChIKey

KTMVZYQQKJZSFK-UHFFFAOYSA-N

InChI

InChI=1S/C9H5ClF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2

Weigh it out

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

Names and synonyms

5 names

Benzeneacetonitrile, 2-chloro-5-(trifluoromethyl)-
Acetonitrile, (6-chloro-α,α,α-trifluoro-m-tolyl)-
2-Chloro-5-trifluoromethylbenzylcyanide
2-[2-Chloro-5-(trifluoromethyl)phenyl]acetonitrile
2-Chloro-5-(trifluoromethyl)phenylacetonitrile

Work with 2-Chloro-5-(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

2,5-Bis(trifluoromethyl)phenylacetonitrile302911-99-569 % similar 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile220227-59-865 % similar 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-761 % similar 2-(Bromomethyl)-1-chloro-4-(trifluoromethyl)benzene237761-77-259 % similar 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-059 % similar 2-Chloro-5-(trifluoromethyl)benzyl alcohol64372-62-959 % similar 2-Bromo-4-(trifluoromethyl)phenylacetonitrile474024-36-759 % similar (2-Chlorophenyl)acetonitrile2856-63-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook