4-Tert-butyl-2,6-dimethylbenzenesulfonyl chloride

Base Information

• Chemical Name: 4-Tert-butyl-2,6-dimethylbenzenesulfonyl chloride
• CAS No.: 70823-04-0
• Molecular Formula: C12H17ClO2S
• Molecular Weight: 260.785
• Hs Code.: 2904909090
• DSSTox Substance ID: DTXSID60397620
• Wikidata: Q82199126
• Mol file: 70823-04-0.mol

Synonyms:70823-04-0;4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride;4-tert-Butyl-2,6-dimethylbenzene-1-sulfonyl chloride;2,6-Dimethyl-4-tert-butylbenzenesulfonyl chloride;4-Tert-butyl-2,6-dimethyl-benzenesulfonyl chloride;SCHEMBL915191;DTXSID60397620;HZWYWYSLHBTTRW-UHFFFAOYSA-N;AKOS008965416;CS-0231255;EN300-10758;4-t-butyl-2,6-dimethylbenzenesulfonyl chloride;2,6-dimethyl-4-tert-buylbenzenesulfonyl chloride;4 -tert.butyl- 2,6 -dimethylbenzenesulphonylchloride;Z56347581;4-(tert-Butyl)-2,6-dimethylbenzene-1-sulfonyl chloride;4-TERT-BUTYL-2,6-DIMETHYLBENZENESULFONYLCHLORIDE;4-tert-Butyl-2,6-dimethylbenzenesulfonyl chloride, AldrichCPR

Chemical Property of 4-Tert-butyl-2,6-dimethylbenzenesulfonyl chloride

Chemical Property:

• Vapor Pressure: 0.000474mmHg at 25°C
• Refractive Index: 1.516
• Boiling Point: 324.1°C at 760 mmHg
• Flash Point: 149.8°C
• PSA: 42.52000
• Density: 1.157g/cm³
• LogP: 4.60920
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 260.0637786
• Heavy Atom Count: 16
• Complexity: 325

Purity/Quality:

98% ^*data from raw suppliers

4-(tert-Butyl)-2,6-dimethylbenzene-1-sulfonylchloride 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1S(=O)(=O)Cl)C)C(C)(C)C

Technology Process of 4-Tert-butyl-2,6-dimethylbenzenesulfonyl chloride

There total 3 articles about 4-Tert-butyl-2,6-dimethylbenzenesulfonyl chloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.0%

5-tert-Butyl-m-xylene (98-19-1) → 4-tert-butyl-2,6-dimethylbenzene-1-sulfonyl chloride (70823-04-0)

Guidance literature:

With chlorosulfonic acid; sodium chloride; In tetrachloromethane; hexane; chloroform; at -0.16 ℃;

DOI:10.1002/kin.20945

Reference yield:

tertiary butyl chloride (507-20-0) + m-xylene (108-38-3,104809-90-7) → 4-tert-butyl-2,6-dimethylbenzene-1-sulfonyl chloride (70823-04-0)

Guidance literature:

tertiary butyl chloride; m-xylene; With iron(III) chloride; at -5 - 20 ℃;

With chlorosulfonic acid; at -5 - 15 ℃;

DOI:10.1023/A:1011358501723

Reference yield:

→ 4-tert-butyl-2,6-dimethylbenzene-1-sulfonyl chloride (70823-04-0)

Guidance literature:

upstream raw materials:

tertiary butyl chloride

m-xylene

5-tert-Butyl-m-xylene

Downstream raw materials:

bis(4-tert-butyl-2,6-dimethylphenyl) disulfide

C₁₂H₁₅Cl₃O₂S

bis(4-tert-butyl-3,5-dichloro-2,6-dimethylphenyl) disulfide

ethyl 4-tert-butyl-2,6-dimethylphenylsulfonate