Fluoromethyl Phenyl Sulfone

Base Information

• Chemical Name: Fluoromethyl Phenyl Sulfone
• CAS No.: 20808-12-2
• Molecular Formula: C7H7FO2S
• Molecular Weight: 174.196
• Hs Code.: 29309090
• European Community (EC) Number: 670-968-2
• DSSTox Substance ID: DTXSID40374616
• Nikkaji Number: J548.346H
• Wikidata: Q72474842
• Mol file: 20808-12-2.mol

Synonyms:Fluoromethyl Phenyl Sulfone;20808-12-2;Fluoromethylsulfonylbenzene;((Fluoromethyl)sulfonyl)benzene;fluoromethylphenylsulfone;fluoromethanesulfonylbenzene;Benzene, [(fluoromethyl)sulfonyl]-;(fluoromethylsulfonyl)benzene;fluoromethanesulfonyl-benzene;fluoromethyl-phenyl sulfone;phenylsulfonylmethylflouride;fluoranylmethylsulfonylbenzene;Phenyl (fluoromethyl) sulfone;SCHEMBL491319;DTXSID40374616;DENHPZASLKBBHA-UHFFFAOYSA-N;MFCD00191650;AKOS005063879;AS-61794;[(Fluoromethyl)sulfonyl]benzene, AldrichCPR;CS-0038264;F0341;FT-0676296;W10728;A814928

Chemical Property of Fluoromethyl Phenyl Sulfone

Chemical Property:

• Vapor Pressure: 0.000866mmHg at 25°C
• Melting Point: 53 °C
• Refractive Index: 1.501
• Boiling Point: 314.332 °C at 760 mmHg
• Flash Point: 143.903 °C
• PSA: 42.52000
• Density: 1.275 g/cm³
• LogP: 2.46810
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 174.01507880
• Heavy Atom Count: 11
• Complexity: 199

Purity/Quality:

97% ^*data from raw suppliers

Fluoromethyl Phenyl Sulfone ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)CF

Technology Process of Fluoromethyl Phenyl Sulfone

There total 23 articles about Fluoromethyl Phenyl Sulfone 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: 95.0%

2-fluoro-methylthiobenzene (60839-94-3) → fluoromethyl phenyl sulfone (20808-12-2)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 - 20 ℃;

DOI:10.1246/bcsj.67.1441

Reference yield: 79.0%

1,1,1,3-tetrafluoro-3-(phenylsulfonyl)propane-2,2-diol → fluoromethyl phenyl sulfone (20808-12-2)

Guidance literature:

With benzaldehyde; potassium hydroxide; In toluene; at 20 ℃; for 6h;

DOI:10.1016/j.tetlet.2020.151964

Reference yield: 76.0%

(dichloro-fluoro-methanesulfonyl)-benzene (331463-16-2) → fluoromethyl phenyl sulfone (20808-12-2) + 1-chloro-1-fluoromethyl phenyl sulfone (140243-94-3)

Guidance literature:

With zinc; In methanol; for 16h; Heating;

DOI:10.1021/jo000825r

upstream raw materials:

2-fluoro-methylthiobenzene

methyl-phenyl-thioether

racemic methyl phenyl sulfoxide

4-methyl-benzaldehyde

Downstream raw materials:

1,1-diphenyl-2-(phenylsulfonyl)-2-fluoroethylene

2-Benzenesulfonyl-2-fluoro-1,1-diphenyl-ethanol

(3aR,5R,5aS,8aS,8bR)-5-((Z)-2-Benzenesulfonyl-2-fluoro-vinyl)-2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b;4',5'-d]pyran

(3aR,5R,5aS,8aS,8bR)-5-((E)-2-Benzenesulfonyl-2-fluoro-vinyl)-2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b;4',5'-d]pyran

Refernces

A new route to vinyl fluorides

10.1016/S0040-4039(00)97869-9

The study presents a novel and efficient method for synthesizing vinyl fluorides via a two-step process. The key chemical involved is diethyl 1-fluoro-1-(phenylsulfonyl)methanephosphonate (1), which is generated in situ from fluoromethyl phenyl sulfone (2). This carbanion (1) undergoes a Horner-Wittig reaction with various aldehydes and ketones to produce a-fluoro-a,?-unsaturated sulfones (8). The phenylsulfonyl group in these sulfones is then reductively removed using amalgamated aluminum to yield the desired vinyl fluorides. The method is notable for its generality and ease of synthesis, as demonstrated by the successful conversion of a range of aldehydes and ketones, including acetophenone, into vinyl fluorides. The study also highlights the importance of careful reaction monitoring, especially with base-sensitive compounds, and the optimization of conditions to achieve high yields.

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