chempirical

3-(Trifluoromethyl)benzenethiol

C7H5F3SCAS 937-00-8178.17 g/mol

Open in Covalent MOL file
HSFFF
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

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
937-00-8
SMILES
C1=CC(=CC(=C1)S)C(F)(F)F
InChIKey
SCURCOWZQJIUGR-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H

Weigh it out

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Names and synonyms

1 names
  • 3-(Trifluoromethyl)thiophenol

Work with 3-(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

3,5-Bis(trifluoromethyl)benzene402-31-365 % similar 3,5-Bis(trifluoromethyl)benzenethiol130783-02-760 % similar Alpha,alpha,alpha,3-Tetrafluorotoluene401-80-956 % similar 3-Chlorobenzotrifluoride98-15-754 % similar 1,3-Benzenedithiol626-04-052 % similar 1-(Trichloromethyl)-3-(trifluoromethyl)benzene16766-90-852 % similar 1-Bromo-3-(trifluoromethyl)benzene401-78-552 % similar 1-Methyl-3-(trifluoromethyl)benzene401-79-652 % similar

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

Same formula

2-(Trifluoromethyl)benzenethiol13333-97-6 [(Trifluoromethyl)thio]benzene456-56-4 4-(Trifluoromethyl)thiophenol825-83-2

Elsewhere

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