4-(Trifluoromethyl)benzenethiol

Basic Information

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CAS Number

825-83-2

Molecular Formula

C7H5F3S

Molecular Weight

178.18 g/mol

Chemical Classification

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Electronic Chemicals Semiconductor Materials Etchants

Basic Physical Properties

Melting Point

56-57 ºC

Boiling Point

68-72 ºC

Density

1.3

Water Solubility

Insoluble in water.

Flash Point

66-68 ºC

Refractive Index

1.492-1.494

SMILES

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C1=CC(=CC=C1C(F)(F)F)S

InChI

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

InChIKey

WCMLRSZJUIKVCW-UHFFFAOYSA-N

LogP

2.9941000000000004

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

124

Safety Information

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Hazard Statement

H227 Combustible liquid
Flammable liquids

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Stench

Synonyms & References

English

C7H5F3S
CS-0078334
4-(trifluoromethyl)benzene-1-thiol
EN300-201664
4-trifluoromethylbenzenethiol
4-trifluoromethylbenzene-1-thiol
F0001-2116
4-Trifluoromethyl thiophenol
FT-0616949
Benzenethiol, 4-(trifluoromethyl)-
4-(Trifluoromethyl)thiophenol
AKOS005256911
4trifluoromethylbenzenethiol
SCHEMBL415546
825-83-2
4-(trifluoromethyl)thiophenol, AldrichCPR
4-tri-fluoromethylbenzenethiol
J-513945
AC-10937
4-trifluoromethylthiophenol
PS-8559
DTXSID90231801
4-Mercaptobenzotrifluoride
MFCD00042320
SY032263
4-(trifluoromethyl)benzenethiol
AC8868
T2972
4-(Trifluoromethyl)benzenethiol
4-(TRIFLUOROMETHYL)THIOPHENOL
4-(TRIFLUOROMETHYL)BENZENE-1-THIOL

MDL Number

MFCD00042320

Customs Code

2930909090

FAQ

What are the physical and chemical properties of 4-(Trifluoromethyl)benzenethiol (CAS: 825-83-2)?

4-(Trifluoromethyl)benzenethiol is a colorless or light yellow liquid with a molecular weight of approximately 222.12 g/mol. It has a melting point of -28°C and a boiling point of 140-142°C. This compound is slightly soluble in water but miscible with most organic solvents. It is reactive and can undergo substitution reactions. It is also a potent thiol, which makes it a strong reducing agent.

How is 4-(Trifluoromethyl)benzenethiol (CAS: 825-83-2) typically synthesized?

4-(Trifluoromethyl)benzenethiol is typically synthesized via the reduction of 4-(trifluoromethyl)benzenesulfonyl chloride with a suitable reducing agent like sodium sulfide in an aqueous medium. The process involves the use of mild conditions to ensure selectivity and high yield. The reaction is carried out in a well-ventilated fume hood due to the strong odor and potential for bromine evolution.

What industries use 4-(Trifluoromethyl)benzenethiol (CAS: 825-83-2)?

4-(Trifluoromethyl)benzenethiol is used in various industries. It is a key intermediate in the synthesis of pharmaceuticals, particularly in the development of anti-inflammatory and anticancer drugs. It is also utilized in the production of polymer additives, sensors, and semiconductors. Its unique chemical properties make it valuable in these applications.

What precautions should be taken when handling 4-(Trifluoromethyl)benzenethiol (CAS: 825-83-2)?

Handling 4-(Trifluoromethyl)benzenethiol requires careful attention to safety. It must be stored in a cool, dry place, away from heat and sources of ignition. It should be handled in a fume hood due to its strong odor and potential for bromine evolution. Proper personal protective equipment (PPE) including gloves, safety goggles, and a lab coat should be worn. In case of a spill, it should be contained and disposed of according to Material Safety Data Sheet (MSDS) guidelines.