Methyl 2-(methylsulfonyl)benzenecarboxylate

Base Information

• Chemical Name: Methyl 2-(methylsulfonyl)benzenecarboxylate
• CAS No.: 199657-02-8
• Molecular Formula: C9H10O4S
• Molecular Weight: 214.242
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID80377207
• Nikkaji Number: J1.325.757D
• Wikidata: Q82166334
• Mol file: 199657-02-8.mol

Synonyms:methyl 2-(methylsulfonyl)benzenecarboxylate;199657-02-8;methyl 2-(methylsulfonyl)benzoate;methyl 2-methylsulfonylbenzoate;methyl 2-methanesulfonylbenzoate;2-(Methylsulfonyl)benzoic acid methyl ester;SCHEMBL649457;methyl2-(methylsulfonyl)benzoate;DTXSID80377207;XFZSGPKVIDVBEG-UHFFFAOYSA-N;Methyl 2-(methanesulfonyl)benzoate;ZHA65702;MFCD03001211;AKOS005070515;4L-617S;2-methanesulfonylbenzoic acid methyl ester;CS-0150791;E76061;J-521872

Chemical Property of Methyl 2-(methylsulfonyl)benzenecarboxylate

Chemical Property:

• Melting Point: 62-64°C
• PSA: 68.82000
• LogP: 1.95750
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 214.02997997
• Heavy Atom Count: 14
• Complexity: 301

Purity/Quality:

98%min ^*data from raw suppliers

Methyl 2-(methylsulfonyl)benzenecarboxylate >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1S(=O)(=O)C

Technology Process of Methyl 2-(methylsulfonyl)benzenecarboxylate

There total 7 articles about Methyl 2-(methylsulfonyl)benzenecarboxylate 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: 97.0%

methyl 2-(methylthio)benzoate (3704-28-7) → 2-(methylsulfonyl)benzoic acid methyl ester (199657-02-8)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 - 15 ℃; for 5h;

Reference yield: 77.0%

2-(methoxycarbonyl)benzenesulfinic acid lithium salt + methyl iodide (74-88-4) → 2-(methylsulfonyl)benzoic acid methyl ester (199657-02-8)

Guidance literature:

With tetrabutylammomium bromide; In water; acetone; toluene; at 85 ℃; for 24h;

DOI:10.1021/ol990170k

Reference yield: 73.0%

trimethyl phosphite (512-56-1) + o-iodo-methyl-benzoic acid (610-97-9) → 2-(methylsulfonyl)benzoic acid methyl ester (199657-02-8)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium dithionite; tetrabutylammomium bromide; In dimethyl sulfoxide; at 120 ℃; for 15h;

DOI:10.1039/c9gc03841h

upstream raw materials:

methyl 2-(methylthio)benzoate

methyl iodide

Methyl thiosalicylate

Thiosalicylic acid

Downstream raw materials:

1-benzothiophen-3(2H)-one 1,1-dioxide

2-(methanesulfonylphenyl)-methanol

Refernces

• 1、 Chen, Shihao,Li, Yaping,Wang, Ming,Jiang, Xuefeng. "General sulfone construction: Via sulfur dioxide surrogate control". supporting information. p. 322 - 326. Retrieved 2020/02/13.
• 2、 -. "Indole derivative serving as CRTH2 inhibitor". Paragraph 0088; 0093; 0094. . Retrieved 2018/05/16.