2-Chloro-4-methylsulphonylbenzoic acid Chemical Properties

Melting point:

192-193 °C

Boiling point:

454.8±45.0 °C(Predicted)

Density 

1.4452 (estimate)

storage temp. 

Sealed in dry,Room Temperature

pka

2.09±0.25(Predicted)

form 

Powder

color 

White to light yellow or light pink

InChI

InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)

InChIKey

CTTWSFIIFMWHLQ-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC=C(S(C)(=O)=O)C=C1Cl

CAS DataBase Reference

53250-83-2(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

41-36/37/38

Safety Statements 

36/37/39-26-22-39

Hazard Note 

Irritant

HS Code 

29309090

MSDS

• Language:English Provider:ACROS
• Language:English Provider:ALFA

2-Chloro-4-methylsulphonylbenzoic acid Usage And Synthesis

Chemical Properties

WHITE TO LIGHT YELLOW OR LIGHT PINK POWDER

Synthesis

General procedure for the synthesis of 2-chloro-4-methylsulfonylbenzoic acid from compound (CAS:101349-95-5): acetonitrile (4 mL) and compound 5 (100 mg, 0.46 mmol) were added to a 10 mL three-necked flask and stirred until complete dissolution. After cooling the reaction mixture to 0 °C, an aqueous solution of NaClO2 (124 mg, 1.38 mmol) was slowly added. Subsequently, 1 mL of HCl (117 μL) was added and stirred for 0.5 h at 0 °C. The reaction system was warmed up to 80 °C and stirring was continued for 0.5 hours. The reaction progress was monitored by thin layer chromatography (TLC). After completion of the reaction, the mixture was cooled to room temperature. The reaction mixture was dried with acetonitrile, the pH was adjusted to 2 with 1N HCl aqueous solution and then the organic phase was separated by extraction with ethyl acetate and water. The organic phase was dried with anhydrous Na2SO4 and concentrated under reduced pressure to remove the organic solvent to give the crude product. The crude product was purified by column chromatography using petroleum ether and ethyl acetate (1:1, v/v) as eluents, and concentrated under reduced pressure (5 torr) to give compound 32 as a white solid (50 mg, 46.6% yield).

References

[1] Patent: CN107556289, 2018, A. Location in patent: Paragraph 0142; 0144; 0145; 0146

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