3-Fluoro-2-methyl-4-(methylsulfonyl)benzoic acid

Base Information

Chemical Name:3-Fluoro-2-methyl-4-(methylsulfonyl)benzoic acid
CAS No.:118939-18-7
Molecular Formula:C₉H₉FO₄S
Molecular Weight:232.232
Hs Code.:
DSSTox Substance ID:DTXSID601238717

Synonyms:3-fluoro-2-methyl-4-(methylsulfonyl)benzoic acid;118939-18-7;3-fluoro-2-methyl-4-(methylsulfonyl)benzoicacid;SCHEMBL1780058;AMTWIUHPASHZQO-UHFFFAOYSA-N;DTXSID601238717;MFCD25460337;3-fluoro-2-methyl-4-methylsulfonylbenzoic acid;2-methyl-3-fluoro-4-(methylsulfonyl)benzoic acid;A1-73467

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Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 3-Fluoro-2-methyl-4-(methylsulfonyl)benzoic acid

Chemical Property:

XLogP3:1.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:232.02055810
Heavy Atom Count:15
Complexity:346

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C(C=CC(=C1F)S(=O)(=O)C)C(=O)O

Technology Process of 3-Fluoro-2-methyl-4-(methylsulfonyl)benzoic acid

There total 5 articles about 3-Fluoro-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: 94.0%

: 118287-06-2
3-fluoro-2-methyl-4-(thiomethyl)benzoic acid

: 118939-18-7
3-fluoro-2-methyl-4-(methylsulfonyl)benzoic acid

Guidance literature:: With Oxone; sodium hydrogencarbonate; sodium hydroxide; In water; acetone; at 0 ℃; for 0.166667h;
DOI:10.1021/jm3007933

Reference yield:

: 865179-90-4
2-methyl-3-fluoro-4-methylsulfonyl-benzoic acid methyl ester

: 118939-18-7
3-fluoro-2-methyl-4-(methylsulfonyl)benzoic acid

Guidance literature:: 2-methyl-3-fluoro-4-methylsulfonyl-benzoic acid methyl ester; With sodium hydroxide; water; In tetrahydrofuran; at 20 ℃; for 3h;

With sulfuric acid; water;

Reference yield:

: 847502-81-2
1-bromo-3,4-difluoro-2-methyl-benzene

: 118939-18-7
3-fluoro-2-methyl-4-(methylsulfonyl)benzoic acid

Guidance literature:: Multi-step reaction with 3 steps

1.1: isopropylmagnesium bromide / tetrahydrofuran / 24 h / 0 - 20 °C

1.2: 0.67 h / Cooling with ice

2.1: sodium hydroxide / dimethyl sulfoxide / 0.5 h / 20 °C

2.2: 4 h / 55 - 60 °C

3.1: sodium hydroxide; sodium hydrogencarbonate; Oxone / water; acetone / 0.17 h / 0 °C

With Oxone; isopropylmagnesium bromide; sodium hydrogencarbonate; sodium hydroxide; In tetrahydrofuran; water; dimethyl sulfoxide; acetone;
DOI:10.1021/jm3007933