Methyl 3-(chlorosulfonyl)-4-methylbenzoate

Base Information

• Chemical Name: Methyl 3-(chlorosulfonyl)-4-methylbenzoate
• CAS No.: 372198-41-9
• Molecular Formula: C9H9ClO4S
• Molecular Weight: 248.687
• Hs Code.: 2916399090
• European Community (EC) Number: 818-404-8
• DSSTox Substance ID: DTXSID40579684
• Wikidata: Q82470290
• Mol file: 372198-41-9.mol

Synonyms:methyl 3-(chlorosulfonyl)-4-methylbenzoate;372198-41-9;3-Chlorosulfonyl-4-methyl-benzoic acid methyl ester;methyl 3-chlorosulfonyl-4-methylbenzoate;Methyl 3-chlorosulfonyl-4-methyl-benzoate;MFCD09746474;SCHEMBL669263;DTXSID40579684;AMY18971;XPA19841;AKOS002670988;SB36885;BS-28305;methyl3-(chlorosulfonyl)-4-methylbenzoate;CS-0340100;EN300-30560;F83690;Z300089856;3-(chlorosulfonyl)-4-methylbenzoic acid methyl ester, AldrichCPR

Chemical Property of Methyl 3-(chlorosulfonyl)-4-methylbenzoate

Chemical Property:

• PSA: 68.82000
• LogP: 2.78990
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 247.9910076
• Heavy Atom Count: 15
• Complexity: 333

Purity/Quality:

≥95% ^*data from raw suppliers

3-Chlorosulfonyl-4-methyl-benzoicacidmethylester 96% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)OC)S(=O)(=O)Cl

Technology Process of Methyl 3-(chlorosulfonyl)-4-methylbenzoate

There total 4 articles about Methyl 3-(chlorosulfonyl)-4-methylbenzoate 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: 60.0%

methanol (67-56-1) + 3-(chlorosulfonyl)-4-methylbenzoic acid (2548-29-0) → methyl 3-(chlorosulfonyl)-4-methylbenzoate (372198-41-9)

Guidance literature:

3-(chlorosulfonyl)-4-methylbenzoic acid; With thionyl chloride; for 1h; Reflux;

methanol; for 1h;

DOI:10.1016/j.bmc.2011.11.031

Reference yield:

4-methyl-benzoic acid methyl ester (99-75-2) → methyl 3-(chlorosulfonyl)-4-methylbenzoate (372198-41-9) + 3-chlorosulfonyl-4-methylbenzoic acid chloride (547739-67-3)

Guidance literature:

With chlorosulfonic acid; In chlorosulfonic acid; at 120 ℃;

Reference yield:

4-methyl-benzoic acid methyl ester (99-75-2) → methyl 3-(chlorosulfonyl)-4-methylbenzoate (372198-41-9) + 4-methyl-3-sulfobenzoic acid (62454-72-2)

Guidance literature:

4-methyl-benzoic acid methyl ester; With chlorosulfonic acid; at 120 ℃; for 4h;

With hydrogenchloride; tetrabutylammomium bromide; In water; Reflux;

DOI:10.1016/j.bmcl.2019.126710

upstream raw materials:

methanol

3-(chlorosulfonyl)-4-methylbenzoic acid

p-Toluic acid

4-methyl-benzoic acid methyl ester

Downstream raw materials:

methyl 3-(2-((5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylene)-1-methylhydrazinylsulfonyl)-4-methylbenzoate

4-methyl-3-(N-(p-tolyl)sulfamoyl)benzoic acid

methyl 3-mercapto-4-methylbenzoate

Refernces

• 1、 -. "Inhibitors of Neuropilin and use thereof for the treatment of Neuropilin-related diseases". Paragraph 0119; 0120. . Retrieved 2015/02/02.
• 2、 Kendall, Jackie D.,Giddens, Anna C.,Tsang, Kit Yee,Frédérick, Rapha?l,Marshall, Elaine S.,Singh, Ripudaman,Lill, Claire L.,Lee, Woo-Jeong,Kolekar, Sharada,Chao, Mindy,Malik, Alisha,Yu, Shuqiao,Chaussade, Claire,Buchanan, Christina,Rewcastle, Gordon W.,Baguley, Bruce C.,Flanagan, Jack U.,Jamieson, Stephen M.F.,Denny, William A.,Shepherd, Peter R.. "Novel pyrazolo[1,5-a]pyridines as p110α-selective PI3 kinase inhibitors: Exploring the benzenesulfonohydrazide SAR". experimental part. p. 58 - 68. Retrieved 2012/02/14.