4-[(Trifluoromethyl)sulfanyl]benzoic acid

Basic Information

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CAS Number

330-17-6

Molecular Formula

C8H5F3O2S

Molecular Weight

222.19 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic 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

SMILES

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C1=CC(=CC=C1C(=O)O)SC(F)(F)F

InChI

InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)

InChIKey

UMOGQQWVQUQTQA-UHFFFAOYSA-N

LogP

2.9967000000000006

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

209

Safety Information

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GHS Hazard Pictograms

H315

H319

H335

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class IRRITANT Class IRRITANT

Sensitiveness

Stench

Synonyms & References

English

Methyl 4-trifluomethylthio benzoate
T2390
MFCD00040906
SY027492
NCGC00337855-01
A821567
PS-7826
4-[(trifluoromethyl)-mercapto]-benzoic acid
4-(trifluoromethyl-thio)benzoic acid
4-(Trifluoromethylthio)benzoic acid, 97%
4-[(trifluoromethyl)sulfanyl]benzoic acid
SCHEMBL1015553
330-17-6
4-(trifluoromethylsulfanyl)benzoic Acid
Z104510220
EN300-21711
Benzoic acid, 4-[(trifluoromethyl)thio]-
4-((Trifluoromethyl)thio)benzoicacid
CHEMBL319591
AB01329956-02
4-Trifluoromethylsulfanyl-benzoic acid
DTXSID70380684
FT-0617325
4-(Trifluoromethylthio)benzoic acid
4-((Trifluoromethyl)thio)benzoic acid
AKOS001215314
4-trifluomethylthio-benzoic acid
(4-TRIFLUOROMETHYLSULFANYL-PHENYL)-METHANOL
4-(trifluoromethylsulfanyl)benzoic acid
4-[(Trifluoromethyl)-mercapto]-benzoic acid
4-Trifluormercapto-methyl-benzoesaeure

MDL Number

MFCD00040906

Customs Code

29309090

FAQ

What are the physical and chemical properties of 4-[(Trifluoromethyl)sulfanyl]benzoic acid (CAS: 330-17-6)?

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.

How is 4-[(Trifluoromethyl)sulfanyl]benzoic acid (CAS: 330-17-6) typically synthesized?

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.

What industries use 4-[(Trifluoromethyl)sulfanyl]benzoic acid (CAS: 330-17-6)?

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.

What precautions should be taken when handling 4-[(Trifluoromethyl)sulfanyl]benzoic acid (CAS: 330-17-6)?

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.