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470082

Sigma-Aldrich

4-(Trifluoromethylthio)phenol

98%

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About This Item

Linear Formula:
CF3SC6H4OH
CAS Number:
461-84-7
Molecular Weight:
194.17
MDL number:
MFCD00036035
UNSPSC Code:
12352100
PubChem Substance ID:
24870635
NACRES:
NA.22

Assay

98%

form

solid

bp

77-78 °C/7 mmHg (lit.)

mp

57-60 °C (lit.)

functional group

fluoro
thioether

SMILES string

Oc1ccc(SC(F)(F)F)cc1

InChI

1S/C7H5F3OS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H

InChI key

YYCPTWHVKSATQK-UHFFFAOYSA-N

General description

4-(Trifluoromethylthio)phenol undergoes reaction with NBS (N-Bromosuccinimide), NIS (N-Iodosuccinimide), HNO3, HNO3/H2SO4 and 4-bromobenzyl bromide to afford bromo-, iodo-, nitro- and benzyl substituted products.[1]

Application

4-(Trifluoromethylthio)phenol may be used in the preparation of phenylamino derivative, which is an important intermediate in the synthesis of toltrazuril.[2]

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
STBJ4450
STBH3831
STBC8290V
01704MH
U22243

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Study on the synthesis of toltrazuril.
Jiang Z-L, et al.
Chemical Reagents, 28(9), 518-518 (2006)
Marjan Jereb et al.
Organic & biomolecular chemistry, 13(10), 3103-3115 (2015-01-30)
The electrophilic aromatic ring trifluoromethylthiolation of various substituted phenols was accomplished using PhNHSCF3 (N-trifluoromethylsulfanyl)aniline, (1) in the presence of BF3·Et2O (2) or triflic acid as the promoter. The functionalization was exclusively para-selective; phenols unsubstituted in both the ortho- and para
Synthesis of Toltrazuril.
Chinese Journal of Pharmaceuticals / Chung-kuo i yao kung yeh tsa chih, 37(3), 145-145 (2006)

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