4-Methyl-3-nitrobenzenesulfonyl chloride

Base Information

• Chemical Name: 4-Methyl-3-nitrobenzenesulfonyl chloride
• CAS No.: 616-83-1
• Molecular Formula: C7H6 Cl N O4 S
• Molecular Weight: 235.648
• Hs Code.: 2904909090
• European Community (EC) Number: 626-209-2
• DSSTox Substance ID: DTXSID00339988
• Wikidata: Q72493428
• Mol file: 616-83-1.mol

Synonyms:616-83-1;4-Methyl-3-nitrobenzenesulfonyl chloride;4-methyl-3-nitrobenzene-1-sulfonyl chloride;2-nitrotoluene-4-sulfonyl chloride;4-Methyl-3-nitro-benzenesulfonyl chloride;MFCD00129811;SCHEMBL274368;AMY2381;DTXSID00339988;3-Nitro-p-toluenesulfonyl Chloride;STR04726;CK2486;STK523518;AKOS000198513;PB43164;3-Nitro-4-Methylphenylsulfonyl Chloride;UPCMLD0ENAT5258604:001;3-nitro-4-methyl phenylsulfonyl chloride;3-nitro-4-methylbenzenesulfonyl chloride;4-methyl-3-nitro benzenesulfonyl chloride;AC-22541;BP-10490;4-methyl-3-nitrobenzene-1-sulfonylchloride;CS-0199184;FT-0619035;N0704;4-methyl-3-nitrobenzene-1-sulphonyl chloride;EN300-17730;4-Methyl-3-nitrobenzenesulfonyl chloride, 97%;A833362;J-515741

Chemical Property of 4-Methyl-3-nitrobenzenesulfonyl chloride

Chemical Property:

• Vapor Pressure: 0.00016mmHg at 25°C
• Melting Point: 38-40 ºC
• Boiling Point: 152-154°C 1mm
• Flash Point: >230 °F
• PSA: 88.34000
• Density: 1.528g/cm³
• LogP: 3.43470
• Sensitive.: Moisture Sensitive
• Solubility.: soluble in Toluene
• XLogP3: 2.4
• 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% ^*data from raw suppliers

4-Methyl-3-nitrobenzenesulfonyl Chloride >98.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,Xi
• Statements: 34-29-14
• Safety Statements: 26-36/37/39-45-8-30-22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Methyl-3-nitrobenzenesulfonyl chloride

There total 8 articles about 4-Methyl-3-nitrobenzenesulfonyl 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: 91.0%

p-toluenesulfonyl chloride (98-59-9) → 4-methyl-3-nitrobenzenesulfonyl chloride (616-83-1)

Guidance literature:

With sulfuric acid; nitric acid; for 2h; Ambient temperature;

DOI:10.1021/jo00014a053

Reference yield: 83.54%

1-methyl-2-nitrobenzene (88-72-2) → 4-methyl-3-nitrobenzenesulfonyl chloride (616-83-1)

Guidance literature:

With chlorosulfonic acid; In chloroform; at 0 - 20 ℃;

DOI:10.1016/S0968-0896(02)00007-X

Reference yield:

4-methyl-3-nitrobenzenesulfonic acid,sodium salt → 4-methyl-3-nitrobenzenesulfonyl chloride (616-83-1)

Guidance literature:

With thionyl chloride; nitric acid; sodium carbonate; toluene-4-sulfonic acid; mercury; In N-methyl-acetamide; ethanol; water;

upstream raw materials:

1-methyl-2-nitrobenzene

p-toluenesulfonyl chloride

4-Methyl-3-nitroanilin

aminosulfonic acid

Downstream raw materials:

2-nitro-toluene-4-sulfonic acid allylamide

2-nitro-4-<(N-methylamino)sulfonyl>toluene

N-(2-(1H-indol-3-yl)ethyl)-4-methyl-3-nitrobenzenesulfonamide

4-(-4-(3-chloro-1H-indole-6-sulfonyl)-piperazine-1-carbonyl)-5'-methyl-3,4,5,6-tetrahydro-2H,1'H-[1,3']bipyridinyl-6'-one

Refernces

• 1、 -. "SULFONE COMPOUNDS AS 5-HT6 RECEPTOR LIGANDS". Page/Page column 10. . Retrieved 2013/02/28.
• 2、 Srikanth,Debnath, Bikash,Jha, Tarun. "Syntheses, biological evaluation and QSAR study on antitumor activity of 1,5-N,N′-disubstituted-2-(substituted benzenesulphonyl) glutamamides". . p. 1841 - 1854. Retrieved 2007/10/03.