2-Fluoro-4-(methylsulfonyl)toluene

Base Information

• Chemical Name: 2-Fluoro-4-(methylsulfonyl)toluene
• CAS No.: 828270-60-6
• Molecular Formula: C₈H₉FO₂S
• Molecular Weight: 188.223
• Hs Code.: 2904909090
• DSSTox Substance ID: DTXSID10697223
• Wikidata: Q82627031
• Mol file: 828270-60-6.mol

Synonyms:2-fluoro-4-(methylsulfonyl)toluene;828270-60-6;2-fluoro-1-methyl-4-methylsulfonylbenzene;Benzene, 2-fluoro-1-methyl-4-(methylsulfonyl)-;MFCD14585007;2-FLUORO-1-METHYL-4-(METHYLSULFONYL)BENZENE;SCHEMBL3757908;AMY9129;DTXSID10697223;AKOS024257797;AS-32414;SY007188;CS-0153547;FT-0733031;2-Fluoro-4-(methanesulfonyl)-1-methylbenzene;A864336

Chemical Property of 2-Fluoro-4-(methylsulfonyl)toluene

Chemical Property:

• Boiling Point: 314.9±42.0 °C(Predicted)
• PSA: 42.52000
• Density: 1.240±0.06 g/cm3(Predicted)
• LogP: 2.61840
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 188.03072886
• Heavy Atom Count: 12
• Complexity: 242

Purity/Quality:

97% ^*data from raw suppliers

2-Fluoro-4-(methylsulfonyl)toluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Fluoro-4-(methylsulfonyl)toluene

There total 3 articles about 2-Fluoro-4-(methylsulfonyl)toluene 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: 77.0%

TBHP (62696-04-2) + C7H9FN2O2S → 2-fluoro-1-methyl-4-(methylsulfonyl)benzene (828270-60-6)

Guidance literature:

With copper(II) bis(trifluoromethanesulfonate); In water; at 120 ℃; for 12h; Inert atmosphere; Green chemistry;

DOI:10.1039/c6gc03142k

Reference yield:

2-Fluorotoluene (95-52-3) + methanesulfonyl chloride (124-63-0) → 2-fluoro-3-methylphenyl methyl sulfone + 4-fluoro-3-methylphenyl methyl sulfone (828270-58-2) + 3-fluoro-2-methylphenyl methyl sulfone (828270-59-3) + 2-fluoro-1-methyl-4-(methylsulfonyl)benzene (828270-60-6)

Guidance literature:

With trifluorormethanesulfonic acid; antimony(III) chloride; at 120 ℃; for 96h;

DOI:10.1002/ejoc.200400369

Reference yield:

3-fluoro-4-methylbenzene-1-sulfonyl chloride (90260-13-2) → 2-fluoro-1-methyl-4-(methylsulfonyl)benzene (828270-60-6)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrazine hydrate / tetrahydrofuran / 0.5 h / 0 °C / Inert atmosphere

2: copper(II) bis(trifluoromethanesulfonate) / water / 12 h / 120 °C / Inert atmosphere; Green chemistry

With copper(II) bis(trifluoromethanesulfonate); hydrazine hydrate; In tetrahydrofuran; water;

DOI:10.1039/c6gc03142k

upstream raw materials:

2-Fluorotoluene

methanesulfonyl chloride

TBHP

3-fluoro-4-methylbenzene-1-sulfonyl chloride

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