2-(Trifluoromethyl)benzenethiol - CAS 13333-97-6

Catalog:	BB007736
Product Name:	2-(Trifluoromethyl)benzenethiol
CAS:	13333-97-6
Synonyms:	2-(trifluoromethyl)benzenethiol

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-(trifluoromethyl)benzenethiol
Description:	2-(Trifluoromethyl)benzenethiol (CAS# 13333-97-6) is a useful research chemical.
Molecular Weight:	178.17
Molecular Formula:	C7H5F3S
Canonical SMILES:	C1=CC=C(C(=C1)C(F)(F)F)S
InChI:	InChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
InChI Key:	XVGQHRKNXSUPEF-UHFFFAOYSA-N
Boiling Point:	50-177 °C (15 torr)
Purity:	95 %
Density:	1.35 g/cm³
Appearance:	Light yellow liquid
Storage:	Inert atmosphere, 2-8 °C
MDL:	MFCD00068896
LogP:	2.99410

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Related Functional Groups

Sulfur Compounds

[123-43-3]
Sulfoacetic acid
[2006276-82-8]
[3-(N,N-Dimethylsulfamoyl)phenyl]methanesulfonyl Chloride
[1866059-82-6]
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
[104496-91-5]
2-(Pyridin-2-ylthio)acetohydrazide
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate

GHS Hazard Statement:	H302 (12.77%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	132
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.00640582
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.00640582
Rotatable Bond Count:	0
Topological Polar Surface Area:	1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1