3-Methyl-5-nitrobenzene-1-sulfonyl chloride

Base Information

• Chemical Name: 3-Methyl-5-nitrobenzene-1-sulfonyl chloride
• CAS No.: 342422-23-5
• Molecular Formula: C₇H₆ClNO₄S
• Molecular Weight: 235.648
• European Community (EC) Number: 839-097-7
• DSSTox Substance ID: DTXSID40496483
• Wikidata: Q82345377
• Mol file: 342422-23-5.mol

Synonyms:342422-23-5;3-Methyl-5-nitrobenzene-1-sulfonyl chloride;3-METHYL-5-NITROPHENYLSULFONYL CHLORIDE;3-methyl-5-nitrobenzenesulfonyl chloride;DTXSID40496483;GS3034;AKOS000147802;AB51109;3-Methyl-5-nitrobenzene-1-sulfonylchloride;FT-0729788;EN300-40107;A822131

Chemical Property of 3-Methyl-5-nitrobenzene-1-sulfonyl chloride

Chemical Property:

• PSA: 88.34000
• LogP: 3.43470
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 234.9706065
• Heavy Atom Count: 14
• Complexity: 318

Purity/Quality:

99%min ^*data from raw suppliers

3-METHYL-5-NITROPHENYLSULFONYL CHLORIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)S(=O)(=O)Cl)[N+](=O)[O-]

Technology Process of 3-Methyl-5-nitrobenzene-1-sulfonyl chloride

There total 1 articles about 3-Methyl-5-nitrobenzene-1-sulfonyl 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:

1-methyl-3-nitrobenzene (99-08-1) → 3-methyl-5-nitrobenzenesulfonyl chloride (342422-23-5)

Guidance literature:

With chlorosulfonic acid; at 80 ℃; for 3.25h; under 760.051 Torr; Cooling with ice;

Reference yield: 51.0%

3-methyl-5-nitrobenzenesulfonyl chloride (342422-23-5) + tert-butylamine (75-64-9) → N-(tert-butyl)-3-methyl-5-nitrobenzene sulfonamide

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 2h; under 760.051 Torr; Cooling with ice;

Reference yield:

3-methyl-5-nitrobenzenesulfonyl chloride (342422-23-5) → 3-amino-N-(tert-butyl)-5-methylbenzene sulfonamide

Guidance literature:

Multi-step reaction with 2 steps

1: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 20 °C / 760.05 Torr / Cooling with ice

2: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 760.05 Torr

With palladium 10% on activated carbon; hydrogen; N-ethyl-N,N-diisopropylamine; In methanol; dichloromethane;

upstream raw materials:

1-methyl-3-nitrobenzene

Refernces

• 1、 -. "PYRIDINE DERIVATIVES AS KIF18A INHIBITORS". Paragraph 0280-0281. . Retrieved 2021/02/12.