2,5-Bis(trifluoromethyl)phenylacetonitrile

C₁₀H₅F₆NCAS 302911-99-5253.15 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₁₀H₅F₆N
Molar mass: 253.15 g/mol
Exact mass: 253.0326 Da
logP: 3.79Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed20% of notifiers
H302 Harmful if swallowed80% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled20% of notifiers
H332 Harmful if inhaled80% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

302911-99-5

SMILES

C1=CC(=C(C=C1C(F)(F)F)CC#N)C(F)(F)F

InChIKey

PMNBXHKKVPKJER-UHFFFAOYSA-N

InChI

InChI=1S/C10H5F6N/c11-9(12,13)7-1-2-8(10(14,15)16)6(5-7)3-4-17/h1-2,5H,3H2

Weigh it out

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

Work with 2,5-Bis(trifluoromethyl)phenylacetonitrile

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-Fluoro-5-(trifluoromethyl)phenylacetonitrile220227-59-871 % similar 2-Chloro-5-(trifluoromethyl)benzeneacetonitrile22902-88-169 % similar 5-Fluoro-2-(trifluoromethyl)phenylacetonitrile242812-09-568 % similar 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-766 % similar 2-Bromo-4-(trifluoromethyl)phenylacetonitrile474024-36-764 % similar 2-(Trifluoromethyl)benzeneacetonitrile3038-47-963 % similar 2,5-Bis(trifluoromethyl)benzyl alcohol302911-97-359 % similar 2-(Bromomethyl)-1,4-bis(trifluoromethyl)benzene302911-98-459 % similar

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

Same formula

3,5-Bis(trifluoromethyl)benzeneacetonitrile85068-32-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook