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4-[(Trifluoromethyl)sulfanyl]benzoic acid(CAS: 330-17-6)

4-[(Trifluoromethyl)sulfanyl]benzoic acid
CAS Number

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Basic Information

Molecular Formula
C8H5F3O2S
Molecular Weight
222.19 g/mol

Physical Properties

Melting Point
159.0 to 163.0 deg-C
Boiling Point
227.6°C at 760 mmHg
Density
1.5
Flash Point
91.4°C

Chemical Identifiers

SMILES
C1=CC(=CC=C1C(=O)O)SC(F)(F)F
InChIKey
UMOGQQWVQUQTQA-UHFFFAOYSA-N

Database References

MDL Number
MFCD00040906
Beilstein Registry Number
2693449

FAQ

4-[(Trifluoromethyl)sulfanyl]benzoic acid is a white solid with a molecular weight of approximately 266.11 g/mol. It has a pKa of around 3.1. The compound is poorly soluble in water but soluble in common organic solvents like methanol and ethanol. It is reactive towards bases and can undergo sulfonation reactions.
4-[(Trifluoromethyl)sulfanyl]benzoic acid is typically synthesized via the sulfonation of 4-bromobenzoic acid using trifluoromethanesulfonic anhydride. The reaction is carried out in the presence of a phase transfer catalyst such as tetrabutylammonium bromide to enhance the yield and selectivity. The process usually involves multiple steps and requires careful control of reaction conditions to achieve the desired product.
4-[(Trifluoromethyl)sulfanyl]benzoic acid is used in various industries. It is a key intermediate in the synthesis of pharmaceuticals, particularly in the development of anti-inflammatory and antiviral drugs. It also finds applications in the production of sensors and as a building block in the synthesis of polymers and semiconductors.
When handling 4-[(Trifluoromethyl)sulfanyl]benzoic acid, proper personal protective equipment (PPE) should be worn, including gloves and safety goggles. Laboratory work should be conducted in a fume hood to avoid inhalation exposure. Spills should be cleaned up with appropriate absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed information and emergency procedures.

Safety Notice

Please verify product specifications and safety data before use. Contact the supplier for detailed safety information.

Always follow proper handling procedures

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