3-Methylbenzenesulfonamide

Base Information

• Chemical Name: 3-Methylbenzenesulfonamide
• CAS No.: 1899-94-1
• Molecular Formula: C7H9NO2S
• Molecular Weight: 171.22
• Hs Code.: 2935009090
• European Community (EC) Number: 217-596-5
• UNII: M2228F53M9
• DSSTox Substance ID: DTXSID40172417
• Nikkaji Number: J199.723H
• Wikidata: Q27283374
• ChEMBL ID: CHEMBL173363
• Mol file: 1899-94-1.mol

Synonyms:3-methylbenzenesulfonamide;1899-94-1;m-Toluenesulphonamide;3-methylbenzene-1-sulfonamide;m-toluenesulfonamide;Benzenesulfonamide, 3-methyl-;Toluene-3-sulfonamide;CHEMBL173363;UNII-M2228F53M9;EINECS 217-596-5;M2228F53M9;M-METHYLBENZENESULFONAMIDE;3-toluensulfonamide;3-methylbenzene sulfonamide;3-TOLUENESULFONAMIDE;3-TOLUENESULPHONAMIDE;SCHEMBL91413;DTXSID40172417;BAA89994;BDBM50423781;3-methylbenzenesulfonamide, AldrichCPR;AKOS000348805;FS-2125;m-Toluenesulfonamide, alpha-amino- (5CI);(4-methoxyphenyl)methyl-triphenyl-phosphonium;BB 0218005;CS-0116996;FT-0750220;EN300-24126;A813382;J-012267;Q27283374;Z45415578

Chemical Property of 3-Methylbenzenesulfonamide

Chemical Property:

• Vapor Pressure: 0.000107mmHg at 25°C
• Melting Point: 106-110°C
• Refractive Index: 1.6100 (estimate)
• Boiling Point: 337.1°Cat760mmHg
• PKA: 10.17±0.60(Predicted)
• Flash Point: 157.7°C
• PSA: 68.54000
• Density: 1.271g/cm³
• LogP: 2.42350
• Water Solubility.: 7.812g/L(25 oC)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.03539970
• Heavy Atom Count: 11
• Complexity: 217

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Methylbenzenesulfonamide ^*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)N

Technology Process of 3-Methylbenzenesulfonamide

There total 13 articles about 3-Methylbenzenesulfonamide 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: 100.0%

→ 3-methylbenzenesulfonamide (1899-94-1)

Guidance literature:

Reference yield: 88.0%

toluene-3-thiol (108-40-7) → 3-methylbenzenesulfonamide (1899-94-1)

Guidance literature:

With [bis(acetoxy)iodo]benzene; ammonium carbamate; In methanol; at 25 ℃; for 24h; chemoselective reaction; Inert atmosphere;

DOI:10.1021/acs.orglett.8b00788

Reference yield: 86.0%

2-(3-methylbenzenesulfonylamino)-2-methylpropionic acid → 3-methylbenzenesulfonamide (1899-94-1)

Guidance literature:

With oxygen; copper(II) oxide; In dimethyl sulfoxide; at 100 ℃; for 8h;

DOI:10.1080/00397911.2016.1202981

upstream raw materials:

3-methylphenylsulfonyl chloride

3-methylbenzenesulfonyl isocyanate

m-tolylmagnesium bromide

Tributyl-m-tolyl-stannane

Downstream raw materials:

3-sulfamoylbenzoic acid

3-(2,4-dichlorobenzyl)-2-methyl-5-((3-methylbenzene)-sulfonylcarbamoyl)indole

C₂₁H₂₁ClN₄O₂S

C₁₅H₁₃BrN₄O₃S

Refernces

• 1、 Ichikawa, Yuki,Hiramatsu, Michiaki,Mita, Yusuke,Makishima, Makoto,Matsumoto, Yotaro,Masumoto, Yui,Muranaka, Atsuya,Uchiyama, Masanobu,Hashimoto, Yuichi,Ishikawa, Minoru. "Meta -Non-flat substituents: A novel molecular design to improve aqueous solubility in small molecule drug discovery". supporting information. p. 446 - 456. Retrieved 2021/01/29.
• 2、 Davies, Thomas Q.,Hall, Adrian,Skolc, David,Tilby, Michael J.,Willis, Michael C.. "Primary Sulfonamide Synthesis Using the Sulfinylamine Reagent N-Sulfinyl- O-(tert-butyl)hydroxylamine, t-BuONSO". supporting information. p. 9495 - 9499. Retrieved 2020/12/21.