structure of 2-Chloro-1-Methanesulfonyl-4-(trifluoroMethyl)benzene

2-Chloro-1-Methanesulfonyl-4-(trifluoroMethyl)benzene

CAS No.: 1000339-68-3
M. Wt: 258.645
M. Fa: C8H6ClF3O2S
InChI Key: ZNAYXQXSMUXTSB-UHFFFAOYSA-N

Names and Identifiers of 1000339-68-3

CAS Number

1000339-68-3

MDL Number

MFCD09264544

IUPAC Name

2-chloro-1-methylsulfonyl-4-(trifluoromethyl)benzene

InChI

InChI=1S/C8H6ClF3O2S/c1-15(13,14)7-3-2-5(4-6(7)9)8(10,11)12/h2-4H,1H3

InChIKey

ZNAYXQXSMUXTSB-UHFFFAOYSA-N

Canonical SMILES

CS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1Cl

UNSPSC Code

12352100

Physical and chemical properties of 1000339-68-3

Boiling Point

317.4±42.0 °C at 760 mmHg

Density

1.5±0.1 g/cm3

Exact Mass

257.972900

Flash Point

145.8±27.9 °C

Index of Refraction

1.478

LogP

2.29

Melting Point

100～102℃

Molecular Formula

C8H6ClF3O2S

Molecular Weight

258.645

Vapour Pressure

0.0±0.7 mmHg at 25°C

Safety Information of 1000339-68-3

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 1000339-68-3

This compound serves various applications across multiple fields:

  • Organic Synthesis: Acts as an intermediate in the production of pharmaceuticals and agrochemicals.
  • Chemical Industry: Used in the manufacture of specialty chemicals due to its unique reactivity.
  • Research: Investigated for potential uses in medicinal chemistry, particularly in developing enzyme inhibitors.

Interaction Studies of 1000339-68-3

Interaction studies involving 2-Chloro-1-methanesulfonyl-4-(trifluoromethyl)benzene focus on its reactivity with biological molecules. Its ability to modify proteins through covalent bonding suggests potential applications in drug design, particularly for targeting specific enzymes or pathways. Further research is needed to elucidate its full biological profile and therapeutic potential.