ChemicalBook--->CAS DataBase List--->53250-83-2

53250-83-2

53250-83-2 Structure

53250-83-2 Structure
IdentificationMore
[Name]

2-Chloro-4-methylsulphonylbenzoic acid
[CAS]

53250-83-2
[Synonyms]

2-CHLORO-4-(METHANESULFONYL)BENZOIC ACID
2-CHLORO-4-(METHYLSULFONYL)BENZOIC ACID
2-CHLORO-4-METHYLSULPHONYLBENZOIC ACID
RARECHEM AL BE 1445
TIMTEC-BB SBB003254
2-Chlor-4-(methylsulfonyl)benzoesure
2-CHLORO-4-(METHYLSULFONYL)BENZOIC ACID (DRY BASIS)
2-Chloro-4-(methylsulfonyl)benzoic acid, 95% (dry basis)
2-Chloro-4-mesylbenzoic acid
4-[Methylsulfonyl]-2-chlorobenzoic acid
[EINECS(EC#)]

406-520-8
[Molecular Formula]

C8H7ClO4S
[MDL Number]

MFCD00216496
[Molecular Weight]

234.66
[MOL File]

53250-83-2.mol
Chemical PropertiesBack Directory
[Appearance]

WHITE TO LIGHT YELLOW OR LIGHT PINK POWDER
[Melting point ]

192-193 °C
[Boiling point ]

454.8±45.0 °C(Predicted)
[density ]

1.4452 (estimate)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

Powder
[pka]

2.09±0.25(Predicted)
[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 DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)
GHS05
[Signal word ]

Danger
[Hazard statements ]

H318
[Precautionary statements ]

P280i-P305+P351+P338-P280-P305+P351+P338+P310
[Hazard Codes ]

Xi
[Risk Statements ]

R41:Risk of serious damage to eyes.
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S22:Do not breathe dust .
S39:Wear eye/face protection .
[WGK Germany ]

WGK 3
[Hazard Note ]

Irritant
[REACH Registrations]

Inactive
[HS Code ]

29309090
[Storage Class]

13 - Non Combustible Solids
[Hazard Classifications]

Eye Dam. 1
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Sodium sulfate-->2-Chloro-4-(methylsulfonyl)benzaldehyde-->2-Chloro-1-methyl-(4-methylsulfonyl) benzene-->Acetonitrile-->Hydrochloric acid-->Sodium chlorite
[Preparation Products]

(2-Chloro-4-methanesulfonyl-phenyl)-methanol-->Benzoyl chloride, 2-chloro-4-(methylsulfonyl)-
Hazard InformationBack Directory
[Chemical Properties]

WHITE TO LIGHT YELLOW OR LIGHT PINK POWDER
[Uses]

2-Chloro-4-methylsulphonylbenzoic acid is an intermediate between the herbicides sulfadiazine and nifedipine.
[Synthesis]

2-CHLORO-4-(METHYLSULFONYL)BENZALDEHYDE

101349-95-5

2-Chloro-4-methylsulphonylbenzoic acid

53250-83-2

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
Spectrum DetailBack Directory
[Spectrum Detail]

2-Chloro-4-methylsulphonylbenzoic acid(53250-83-2)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

2-Chloro-4-methylsulphonylbenzoic acid, 95%(53250-83-2)
[Alfa Aesar]

2-Chloro-4-(methylsulfonyl)benzoic acid, 95% (dry basis)(53250-83-2)
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