3-(Trifluoromethyl)benzoylacetonitrile

C₁₀H₆F₃NOCAS 27328-86-5213.16 g/mol

Open in Covalent MOL file

Alkyl halide Ketone Nitrile

Properties

Molecular formula: C₁₀H₆F₃NO
Molar mass: 213.16 g/mol
Exact mass: 213.0401 Da
logP: 2.80Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed20% of notifiers
H302 Harmful if swallowed80% of notifiers
H311 Toxic in contact with skin20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H331 Toxic if inhaled20% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 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, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

27328-86-5

SMILES

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

InChIKey

GEPORLBYZLQDOB-UHFFFAOYSA-N

InChI

InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2

Weigh it out

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

Work with 3-(Trifluoromethyl)benzoylacetonitrile

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-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-864 % similar 3'-(Trifluoromethyl)propiophenone1533-03-563 % similar 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone2003-10-363 % similar 3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-960 % similar 3-Bromobenzoylacetonitrile70591-86-560 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-859 % similar Benzoylacetonitrile614-16-458 % similar 2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone128306-96-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Trifluoroacetyl)indole14618-45-2 8-(Trifluoromethyl)-4-quinolinol23779-96-6 4-(Trifluoromethyl)-2(1H)-quinolinone25199-84-2 4-Hydroxy-7-(trifluoromethyl)quinoline322-97-4 6-(Trifluoromethyl)-4-quinolinol49713-51-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook