4-Trifluoromethoxybenzoyl chloride

C8H4ClF3O2CAS 36823-88-8224.56 g/mol

Open in Covalent MOL file
OClOFFF
Acyl halideAlkyl halideEther

Properties

Molecular formula
C8H4ClF3O2
Molar mass
224.56 g/mol
Exact mass
223.9852 Da
Boiling point
85–86 °C (at 17 Torr)
logP
2.96Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Danger
Flammable (GHS02)Corrosive (GHS05)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number
36823-88-8
SMILES
O=C(Cl)c1ccc(OC(F)(F)F)cc1
InChIKey
ZXKKOFJYPRJFIE-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF3O2/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H

Weigh it out

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

Names and synonyms

4 names
  • Benzoyl chloride, 4-(trifluoromethoxy)-
  • 4-(Trifluoromethoxy)benzoyl chloride
  • p-Trifluoromethoxybenzoyl chloride
  • 4-(Trifluoromethoxy)-1-benzenecarbonyl chloride

Work with 4-Trifluoromethoxybenzoyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(Trifluoromethoxy)benzoyl chloride86270-03-366 % similar 4-(Trifluoromethoxy)benzamide456-71-361 % similar 4,4′-Oxydibenzoyl chloride7158-32-960 % similar 4-(Trifluoromethoxy)benzoic acid330-12-159 % similar 1-[4-(Trifluoromethoxy)phenyl]ethanone85013-98-559 % similar Terephthaloyl chloride100-20-956 % similar Methyl 4-(trifluoromethoxy)benzoate780-31-456 % similar 4-Methoxybenzoyl chloride100-07-255 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4,5-Trifluoro-3-methoxybenzoyl chloride112811-66-2 4-Chloro-2-(trifluoromethyl)benzoic acid142994-09-0 2-(Trifluoromethoxy)benzoyl chloride162046-61-9 4-Chloro-3-(trifluoromethyl)benzoic acid1737-36-6 2-Chloro-4-trifluoromethylbenzoic acid23228-45-7 2-Chloro-6-(trifluoromethyl)be2376-00-3 2-Chloro-3-(trifluoromethyl)benzoic acid39226-97-6 3-Chloro-5-(trifluoromethyl)benzoic acid53985-49-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook