2-(Trifluoromethyl)benzenethiol

C7H5F3SCAS 13333-97-6178.17 g/mol

Open in Covalent MOL file
FFFSH
Alkyl halideThiol

Properties

Molecular formula
C7H5F3S
Molar mass
178.17 g/mol
Exact mass
178.0064 Da
logP
2.99Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
13333-97-6
SMILES
C1=CC=C(C(=C1)C(F)(F)F)S
InChIKey
XVGQHRKNXSUPEF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H

Weigh it out

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

Names and synonyms

1 names
  • 2-(Trifluoromethyl)thiophenol

Work with 2-(Trifluoromethyl)benzenethiol

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

1,2-Bis(trifluoromethyl)benzene433-95-462 % similar 1-Bromo-2-(trifluoromethyl)benzene392-83-650 % similar 2-Fluorobenzotrifluoride392-85-850 % similar 1-Methyl-2-(trifluoromethyl)benzene13630-19-848 % similar 1-Iodo-2-(trifluoromethyl)benzene444-29-148 % similar 2-(Trifluoromethyl)phenol444-30-448 % similar 2-Chlorobenzotrifluoride88-16-448 % similar 2-(Trifluoromethyl)aniline88-17-548 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

[(Trifluoromethyl)thio]benzene456-56-4 4-(Trifluoromethyl)thiophenol825-83-2 3-(Trifluoromethyl)benzenethiol937-00-8

Elsewhere

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