Methyl 4-bromo-2-(methylsulfonyl)benzoate

Base Information

• Chemical Name: Methyl 4-bromo-2-(methylsulfonyl)benzoate
• CAS No.: 773134-43-3
• Molecular Formula: C₉H₉BrO₄S
• Molecular Weight: 293.138
• European Community (EC) Number: 801-840-8
• DSSTox Substance ID: DTXSID001205681
• Mol file: 773134-43-3.mol

Synonyms:METHYL 4-BROMO-2-(METHYLSULFONYL)BENZOATE;773134-43-3;methyl 4-bromo-2-methylsulfonylbenzoate;MFCD06204242;methyl 4-bromo-2-methanesulfonylbenzoate;Methyl4-Bromo-2-(methylsulfonyl)benzoate;SCHEMBL1369472;OMTWUICAKUOXOV-UHFFFAOYSA-N;DTXSID001205681;AKOS015888291;AS-31880;SY007182;FT-0762596;A865291;Benzoic acid, 4-bromo-2-(methylsulfonyl)-, methyl ester

Chemical Property of Methyl 4-bromo-2-(methylsulfonyl)benzoate

Chemical Property:

• Boiling Point: 453.3±45.0 °C(Predicted)
• Density: 1.582±0.06 g/cm3(Predicted)
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 291.94049
• Heavy Atom Count: 15
• Complexity: 333

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-Bromo-2-(methylsulfonyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=C(C=C1)Br)S(=O)(=O)C
• Uses: Methyl 4-bromo-2-(methylsulfonyl)benzoate has been used in the synthesis of Alkynylphenoxyacetic Acid CRTH2 (DP2) Receptor Antagonists for the Treatment of Allergic Inflammatory Diseases.

Technology Process of Methyl 4-bromo-2-(methylsulfonyl)benzoate

There total 6 articles about Methyl 4-bromo-2-(methylsulfonyl)benzoate 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: 99.0%

methyl 4-bromo-2-(methylthio)benzoate → methyl 4-bromo-2-(methylsulfonyl)benzoate (773134-43-3)

Guidance literature:

With Oxone; In methanol; water; at 0 - 60 ℃; for 16h;

Reference yield: 95.0%

methanol (67-56-1) + 4-bromo-2-(methylsulphonyl)benzoic acid → methyl 4-bromo-2-(methylsulfonyl)benzoate (773134-43-3)

Guidance literature:

With sulfuric acid; for 16h; Reflux;

Reference yield:

methyl 4-bromo-2-fluorobenzoate (179232-29-2) → methyl 4-bromo-2-(methylsulfonyl)benzoate (773134-43-3)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / Reflux

2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C

With 3-chloro-benzenecarboperoxoic acid; In tetrahydrofuran; dichloromethane;

upstream raw materials:

methanol

methyl 4-bromo-2-fluorobenzoate

4-bromo-2-mercaptobenzoic acid

2-amino-4-bromobenzoic acid

Downstream raw materials:

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

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