4-Methyl-3-nitrobenzenesulfonamide

Base Information

• Chemical Name: 4-Methyl-3-nitrobenzenesulfonamide
• CAS No.: 6949-23-1
• Molecular Formula: C7H8N2O4S
• Molecular Weight: 216.218
• Hs Code.: 2935009090
• European Community (EC) Number: 230-117-4
• NSC Number: 64475,25155
• UNII: 6N6G8PZ5BR
• DSSTox Substance ID: DTXSID80219714
• Nikkaji Number: J265.984K
• Wikidata: Q72493425
• Mol file: 6949-23-1.mol

Synonyms:4-methyl-3-nitrobenzenesulfonamide;6949-23-1;2-Nitrotoluene-4-sulphonamide;4-methyl-3-nitrobenzene-1-sulfonamide;EINECS 230-117-4;NSC-25155;NSC-64475;NSC25155;Benzenesulfonamide,4-methyl-3-nitro-;Benzenesulfonamide, 4-methyl-3-nitro-;m-Nitro-p-toluenesulfonamide;6N6G8PZ5BR;NCIOpen2_003171;2-Nitrotoluene-4-sulfonamide;SCHEMBL1156340;p-Toluenesulfonamide, 3-nitro-;DTXSID80219714;4-methyl-3-nitro-benzenesulfonamide;AMY25048;NSC64475;4-Methyl-3-nitro benzenesulfonamide;BBL000012;GS1122;MFCD00460611;NSC 25155;NSC 64475;STK385042;AKOS003662638;SB78990;s11463;4-Methyl-3-nitrobenzenesulfonamide, 97%;MS-20063;CS-0199211;FT-0636305;EN300-217453;A836517;Z45415649;F1084-0126

Chemical Property of 4-Methyl-3-nitrobenzenesulfonamide

Chemical Property:

• Appearance/Colour: WHITE TO TAN SOLID, POWDER, CRYSTALS CRYSTALLINE POWDER AND/OR CHUNKS
• Vapor Pressure: 1.35E-06mmHg at 25°C
• Melting Point: 144°C
• Refractive Index: 1.596
• Boiling Point: 399.7 °C at 760 mmHg
• PKA: 9.59±0.60(Predicted)
• Flash Point: 195.5 °C
• PSA: 114.36000
• Density: 1.475 g/cm³
• LogP: 2.85490
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 216.02047791
• Heavy Atom Count: 14
• Complexity: 316

Purity/Quality:

99% ^*data from raw suppliers

4-Methyl-3-nitrobenzenesulfonamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)S(=O)(=O)N)[N+](=O)[O-]
• Uses: 4-Methyl-3-nitrobenzenesulfonamide is an intermediate used to prepare α-keto amide inhibitors of hepatitis C virus NS3 protease. It is also used to synthesize 1,4-diazepane-3,5-dione derivs. for prevention and treatment of various diseases associated with chymase.

Technology Process of 4-Methyl-3-nitrobenzenesulfonamide

There total 7 articles about 4-Methyl-3-nitrobenzenesulfonamide 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%

3-Nitro-4-methyl-benzolsulfonyl-isopropylamid (99170-74-8) → 4-methyl-3-nitrobenzenesulfonamide (6949-23-1)

Guidance literature:

With chromium(III) acetate hydroxide; periodic acid; In acetonitrile; at 20 ℃; for 18h;

DOI:10.1055/s-2004-830851

Reference yield:

2-nitro-p-toluenesulfonyl chloride (54090-41-4) → 4-methyl-3-nitrobenzenesulfonamide (6949-23-1)

Guidance literature:

With ammonia; water;

Reference yield:

4-methyl-3-nitrobenzenesulfonyl chloride (616-83-1) → 4-methyl-3-nitrobenzenesulfonamide (6949-23-1)

Guidance literature:

With ammonia;

upstream raw materials:

2-nitro-p-toluenesulfonyl chloride

4-methyl-3-nitrobenzenesulfonyl chloride

1-methoxy-4-(2-methyl-1-propenyl)benzene

4-methyl-3-nitrobenzenesulfonyl azide

Downstream raw materials:

3-amino-4-methylbenzenesulfonamide

2-amino-4-sulfamoyl-benzoic acid

2-nitro-p-toluenesulfonyl chloride

2-nitro-4-sulfamoyl-benzoic acid

Refernces

• 1、 Xu, Liang,Zhang, Suhong,Trudell, Mark L.. "Novel N-dealkylation of N-alkyl sulfonamides and N,N-dialkyl sulfonamides with periodic acid catalyzed by chromium(III) acetate hydroxide". . p. 1901 - 1904. Retrieved 2007/10/03.
• 2、 Semenov, V. P.,Andreeva, T. D.,Ogloblin, K. A.. "REACTION OF ORGANIC AZIDES WITH UNSATURATED COMPOUNDS. VIII. REARRANGEMENT OF Δ2-1,2,3-TRIAZOLINES, OBTAINED FROM ARENESULFONYL AZIDES AND β,β-DIMETHYL-4-METHOXYSTYRENE BY AN ARYL SHIFT". . p. 195 - 198. Retrieved 2007/10/02.