Description

4-Tert-butyl-2,6-dimethylbenzene-1-sulfonyl chloride (CAS No. 70823-04-0) is a high-purity sulfonyl chloride derivative with the molecular formula C₁₂H₁₇ClO₂S. This compound is characterized by its tert-butyl and dimethyl substituents on the benzene ring, which enhance its steric and electronic properties for specialized synthetic applications. It is widely utilized as a key intermediate in organic synthesis, particularly in the preparation of sulfonamides, sulfonate esters, and other sulfonyl-containing compounds. The product is supplied as a crystalline solid with >98% purity (HPLC), ensuring optimal performance in research and industrial processes. Proper storage under inert conditions is recommended to maintain stability and prevent hydrolysis.

Properties

• CAS Number: 70823-04-0
• Complexity: 325
• IUPAC Name: 4-tert-butyl-2,6-dimethyl-benzenesulfonyl chloride
• InChI: InChI=1S/C12H17ClO2S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3
• InChI Key: HZWYWYSLHBTTRW-UHFFFAOYSA-N
• Exact Mass: 260.0637786
• Molecular Formula: C12H17ClO2S
• Molecular Weight: 260.78
• SMILES: CC1=CC(=CC(=C1S(=O)(=O)Cl)C)C(C)(C)C
• Topological: 42.5
• Monoisotopic Mass: 260.0637786
• Synonyms: 4-tert-Butyl-2,6-dimethylbenzene-1-sulfonyl chloride, 893-010-7, 70823-04-0, 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride, 4-Tert-butyl-2,6-dimethyl-benzenesulfonyl chloride, 2,6-Dimethyl-4-tert-butylbenzenesulfonyl chloride, SCHEMBL915191, DTXSID60397620, HZWYWYSLHBTTRW-UHFFFAOYSA-N, AKOS008965416, CS-0231255, EN300-10758, 4-t-butyl-2,6-dimethylbenzenesulfonyl chloride, G30141, 2,6-dimethyl-4-tert-buylbenzenesulfonyl chloride, 4 -tert.butyl- 2,6 -dimethylbenzenesulphonylchloride, Z56347581, 4-(tert-Butyl)-2,6-dimethylbenzene-1-sulfonyl chloride

Application

4-Tert-butyl-2,6-dimethylbenzene-1-sulfonyl chloride is primarily employed as a versatile sulfonylation reagent in organic synthesis. It is used to introduce sulfonyl groups into target molecules, facilitating the preparation of sulfonamide derivatives for pharmaceutical and agrochemical research. The sterically hindered structure of this reagent makes it particularly useful for selective reactions where bulkier substrates are involved. Additionally, it serves as a precursor in the synthesis of advanced materials and catalysts.

Safety and Hazards

GHS Hazard Statements

• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statements

• P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1B (100%)

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