4-(Trifluoromethylthio)benzoyl chloride

C₈H₄ClF₃OSCAS 330-14-3240.62 g/mol

Open in Covalent MOL file

Acyl halide Alkyl halide Sulfide

Properties

Molecular formula: C₈H₄ClF₃OS
Molar mass: 240.62 g/mol
Exact mass: 239.9623 Da
logP: 3.68Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H226 Flammable liquid and vapor85.4% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 48 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

330-14-3

SMILES

C1=CC(=CC=C1C(=O)Cl)SC(F)(F)F

InChIKey

BCMFTOCCLOAGBP-UHFFFAOYSA-N

InChI

InChI=1S/C8H4ClF3OS/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.

Work with 4-(Trifluoromethylthio)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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-[(Trifluoromethyl)thio]benzoic acid330-17-659 % similar Terephthaloyl chloride100-20-956 % similar 4-(Trifluoromethyl)benzoyl chloride329-15-755 % similar 4,4′-Biphenyldicarbonyl chloride2351-37-350 % similar 4-Trifluoromethoxybenzoyl chloride36823-88-850 % similar 4-Fluorobenzoyl chloride403-43-050 % similar 1-Chloro-4-[(trifluoromethyl)thio]benzene407-16-950 % similar 4-Chlorobenzoyl chloride122-01-047 % similar

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

Elsewhere

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