[(Trifluoromethyl)thio]benzene

C₇H₅F₃SCAS 456-56-4178.17 g/mol

Open in Covalent MOL file

Alkyl halide Sulfide

Properties

Molecular formula: C₇H₅F₃S
Molar mass: 178.17 g/mol
Exact mass: 178.0064 Da
Boiling point: 140–142 °C
logP: 3.30Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation13.3% of notifiers
H319 Causes serious eye irritation13.3% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

456-56-4

SMILES

FC(F)(F)Sc1ccccc1

InChIKey

YQQKTCBMKQQOSM-UHFFFAOYSA-N

InChI

InChI=1S/C7H5F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H

Weigh it out

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

Names and synonyms

6 names

Benzene, [(trifluoromethyl)thio]-
Sulfide, phenyl trifluoromethyl
Phenyl trifluoromethyl sulfide
Trifluoromethyl phenyl thioether
Phenyl trifluoromethyl thioether
((Trifluoromethyl)thio)benzene

Work with [(Trifluoromethyl)thio]benzene

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

4-(Trifluoromethylthio)bromobenzene333-47-156 % similar 4-[(Trifluoromethyl)thio]benzenamine372-16-756 % similar 1-Chloro-4-[(trifluoromethyl)thio]benzene407-16-956 % similar 4-(Trifluoromethylthio)phenol461-84-756 % similar 4-(Trifluoromethylthio)benzonitrile332-26-356 % similar 3-[(Trifluoromethyl)thio]benzenamine369-68-656 % similar 1-Bromo-3-[(trifluoromethyl)thio]benzene2252-45-154 % similar 3-(Trifluoromethylthio)phenol3823-40-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Trifluoromethyl)benzenethiol13333-97-6 4-(Trifluoromethyl)thiophenol825-83-2 3-(Trifluoromethyl)benzenethiol937-00-8

Elsewhere

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