1-Fluoro-4-(trifluoromethylsulfinyl)benzene

Base Information

• Chemical Name: 1-Fluoro-4-(trifluoromethylsulfinyl)benzene
• CAS No.: 942-39-2
• Molecular Formula: C7H4 F4 O S
• Molecular Weight: 212.168
• Hs Code.: 29049090
• DSSTox Substance ID: DTXSID30545313
• Mol file: 942-39-2.mol

Synonyms:942-39-2;1-FLUORO-4-(TRIFLUOROMETHYLSULFINYL)BENZENE;1-FLUORO-4-TRIFLUOROMETHANESULFINYLBENZENE;4-FLUOROPHENYL TRIFLUOROMETHYL SULFOXIDE;4-Fluorophenyl trifluoromethyl sulphoxide;1-fluoro-4-((trifluoromethyl)sulfinyl)benzene;C7H4F4OS;SCHEMBL7929166;DTXSID30545313;ZJEHPWYIWGABEA-UHFFFAOYSA-N;AMY25821;AKOS003630665;AS-64818;1-Fluoro-4-(trifluoromethanesulfinyl)benzene;CS-0243013;EN300-257977;F81413;Benzene,1-fluoro-4-[(trifluoromethyl)sulfinyl]-

Chemical Property of 1-Fluoro-4-(trifluoromethylsulfinyl)benzene

Chemical Property:

• PSA: 36.28000
• Density: 1.479
• LogP: 3.31880
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 211.99189857
• Heavy Atom Count: 13
• Complexity: 195

Purity/Quality:

98% ^*data from raw suppliers

1-Fluoro-4-(trifluoromethylsulfinyl)benzene 98% ^*data from reagent suppliers

Safty Information:

• Statements: 26/28
• Safety Statements: 26-7/8-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1F)S(=O)C(F)(F)F

Technology Process of 1-Fluoro-4-(trifluoromethylsulfinyl)benzene

There total 6 articles about 1-Fluoro-4-(trifluoromethylsulfinyl)benzene 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: 96.0%

(4-fluorophenyl)(trifluoromethyl)thioether (940-76-1) → 1-fluoro-4-((trifluoromethyl)sulfinyl)benzene (942-39-2)

Guidance literature:

With dihydrogen peroxide; trifluoroacetic acid; In water; at 25 - 28 ℃; for 24h;

DOI:10.3390/molecules24071249

Reference yield:

fluorobenzene (462-06-6) + potassium triflinate (41804-89-1) → 1-fluoro-4-((trifluoromethyl)sulfinyl)benzene (942-39-2) + 1-fluoro-2-((trifluoromethyl)sulfinyl)benzene

Guidance literature:

With trifluoromethylsulfonic anhydride; at 20 ℃; for 17h; Title compound not separated from byproducts;

DOI:10.1055/s-2001-12316

Reference yield:

p-nitrophenyl trifluoromethyl sulfide (403-66-7) → 1-fluoro-4-((trifluoromethyl)sulfinyl)benzene (942-39-2)

Guidance literature:

Multi-step reaction with 4 steps

1: HNO₃

2: SnCl₂, aq. HCl / methanol

3: aq. NaNO₂, HBF₄

4: (heating)

With hydrogenchloride; tetrafluoroboric acid; nitric acid; tin(ll) chloride; sodium nitrite; In methanol;

upstream raw materials:

(4-fluorophenyl)(trifluoromethyl)thioether

fluorobenzene

potassium triflinate

p-nitrophenyl trifluoromethyl sulfide

Downstream raw materials:

1-fluoro-4-[S-(trifluoromethyl)sulfonimidoyl]benzene

N-trifluoromethylsulfonyl-S-trifluoromethyl-S-p-fluorophenylsulfoximine