3-(Trifluoromethyl)benzoyl chloride

C8H4ClF3OCAS 2251-65-2208.56 g/mol

Open in Covalent MOL file
OClFFF
Acyl halideAlkyl halide

Properties

Molecular formula
C8H4ClF3O
Molar mass
208.56 g/mol
Exact mass
207.9903 Da
Boiling point
187 °C
logP
3.08Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
2251-65-2
SMILES
O=C(Cl)c1cccc(C(F)(F)F)c1
InChIKey
RUJYJCANMOTJMO-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H

Weigh it out

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

Names and synonyms

7 names
  • Benzoyl chloride, 3-(trifluoromethyl)-
  • m-Toluoyl chloride, α,α,α-trifluoro-
  • α,α,α-Trifluoro-m-toluoyl chloride
  • m-(Trifluoromethyl)benzoyl chloride
  • NSC 88307
  • 3-[Trifluoromethyl]phenylcarbonyl chloride
  • 3-Trifluoromethylbenzoyl chloride

Work with 3-(Trifluoromethyl)benzoyl chloride

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,5-Bis(trifluoromethyl)benzoyl chloride785-56-868 % similar 3,3'-Bis(trifluoromethyl)benzophenone1868-00-466 % similar Isophthaloyl chloride99-63-862 % similar 3-(Trifluoromethyl)benzoyl fluoride328-99-462 % similar 3'-(Trifluoromethyl)acetophenone349-76-860 % similar 3-(Trifluoromethyl)benzoic acid454-92-260 % similar 3-(Trifluoromethyl)benzophenone728-81-460 % similar 3-Fluoro-5-(trifluoromethyl)benzoyl chloride171243-30-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Trifluoromethyl)benzoyl chloride312-94-7 4-Chloro-2-(trifluoromethyl)benzaldehyde320-43-4 1-(4-Chlorophenyl)-2,2,2-trifluoroethanone321-37-9 4-(Trifluoromethyl)benzoyl chloride329-15-7 4-Chloro-3-(trifluoromethyl)benzaldehyde34328-46-6 2-Chloro-4-(trifluoromethyl)benzaldehyde82096-91-1 2-Chloro-5-(trifluoromethyl)benzaldehyde82386-89-8 5-Chloro-2-(trifluoromethyl)benzaldehyde90381-07-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook