1-[3-Chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

C₉H₃ClF₆OCAS 1125812-58-9276.56 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ketone

Properties

Molecular formula: C₉H₃ClF₆O
Molar mass: 276.56 g/mol
Exact mass: 275.9777 Da
logP: 4.10Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number

1125812-58-9

SMILES

O=C(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F

InChIKey

KPHAJQJWTSUTQU-UHFFFAOYSA-N

InChI

InChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H

Weigh it out

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

Names and synonyms

2 names

Ethanone, 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoro-
1-[3-Chloro-5-trifluoromethylphenyl]-2,2,2-trifluoroethanone

Work with 1-[3-Chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

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

1-(3,5-Dichlorophenyl)-2,2,2-trifluoroethanone130336-16-274 % similar 3-Chloro-5-(trifluoromethyl)benzoic acid53985-49-262 % similar 1-Chloro-3,5-bis(trifluoromethyl)benzene328-72-355 % similar 1,3-Dichloro-5-(trifluoromethyl)benzene54773-20-555 % similar 1-(4-Chlorophenyl)-2,2,2-trifluoroethanone321-37-954 % similar 1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone1190865-44-150 % similar 3-Chloro-5-(trifluoromethyl)benzeneacetic acid886496-99-747 % similar 3-Chloro-5-nitrobenzotrifluoride401-93-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Bis(trifluoromethyl)benzoyl chloride393-82-8 2,4-Bis(trifluoromethyl)benzoyl chloride53130-43-1 2,6-Bis(trifluoromethyl)benzoyl chloride53130-44-2 3,5-Bis(trifluoromethyl)benzoyl chloride785-56-8

Elsewhere

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