3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid

Base Information

• Chemical Name: 3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid
• CAS No.: 223646-24-0
• Molecular Formula: C₁₂H₁₃NO₅S
• Molecular Weight: 283.305
• UNII: 293W9556ML
• DSSTox Substance ID: DTXSID10895085
• Wikidata: Q27254376

Synonyms:223646-24-0;3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid;UNII-293W9556ML;293W9556ML;Benzoic acid, 3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)-;3-(4,5-Dihydroisoxazol-3-yl)-2-methyl-4-(methylsulfonyl)benzoic acid;SCHEMBL4698411;DTXSID10895085;JHIDHJCCPYAESR-UHFFFAOYSA-N;NS00003158;F96380;Q27254376;2-methyl-3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonylbenzoic acid;3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonyl-2-methylbenzoic acid

Chemical Property of 3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid

Chemical Property:

• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 283.05144369
• Heavy Atom Count: 19
• Complexity: 493

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)O

Technology Process of 3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid

There total 46 articles about 3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid 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: 95.15%

3-[3-cyano-2-methyl-6-methylsulfonylphenyl]-4,5-dihydroisoxazole → 3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonyl-2-methylbenzoic acid (223646-24-0)

Guidance literature:

With sulfuric acid; at 100 ℃; for 12h; Temperature; Reagent/catalyst;

Reference yield: 80.9%

ethene (74-85-1) + 3-(chloro(hydroxyimino)methyl)-2-methyl-4-(methanesulfonyl)benzoic acid → 3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonyl-2-methylbenzoic acid (223646-24-0)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 12h;

Reference yield: 80.2%

2-methyl-3-(4,5-dihydroisoxazol-3-yl)-4-(methylthio)benzoic acid → 3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonyl-2-methylbenzoic acid (223646-24-0)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20 ℃; for 2h;

upstream raw materials:

3-((2-methyl)-6-methylthiophenyl)-4,5-dihydroisoxazole

3-(2-methyl-6-aminophenyl)-4,5-dihydroisoxazole

3-((2-methyl)-6-nitrophenyl)-4,5-dihydroisoxazole

2,3-dimethylnitrobenzene

Downstream raw materials:

3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonyl-2-methylbenzoyl chloride

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