1,3,5-Tris(trifluoromethanesulfonyl)benzene

Base Information

• Chemical Name: 1,3,5-Tris(trifluoromethanesulfonyl)benzene
• CAS No.: 57830-58-7
• Molecular Formula: C9H3F9O6S3
• Molecular Weight: 474.303
• DSSTox Substance ID: DTXSID30503453
• Nikkaji Number: J3.329.154J
• Mol file: 57830-58-7.mol

Synonyms:1,3,5-tris(trifluoromethanesulfonyl)benzene;57830-58-7;SCHEMBL1334378;DTXSID30503453;SCILOWKYNUQFOV-UHFFFAOYSA-N;1,3,5-tris(trifluoromethylsulphonyl)benzene

Chemical Property of 1,3,5-Tris(trifluoromethanesulfonyl)benzene

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 3
• Exact Mass: 473.89480479
• Heavy Atom Count: 27
• Complexity: 732

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F

Technology Process of 1,3,5-Tris(trifluoromethanesulfonyl)benzene

There total 8 articles about 1,3,5-Tris(trifluoromethanesulfonyl)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: 23.0%

C9H4F9KO7S3 → 1,3,5-tris-(trifluoromethanesulfonyl)benzene (57830-58-7) + 1,3-bis(trifluoromethylsulfonyl)-4,5-dichlorobenzene (80121-00-2)

Guidance literature:

With chlorine; In acetonitrile;

Reference yield:

1,3,5-Tris(trifluormethylthio)benzol (57830-54-3) → 1,3,5-tris-(trifluoromethanesulfonyl)benzene (57830-58-7)

Guidance literature:

With chromium(VI) oxide; acetic acid;

DOI:10.1055/s-1975-23905

Reference yield:

1,3,5-Triiodobenzene (626-44-8) → 1,3,5-tris-(trifluoromethanesulfonyl)benzene (57830-58-7)

Guidance literature:

Multi-step reaction with 2 steps

1: DMF / 150 - 165 °C

2: CrO₃, AcOH

With chromium(VI) oxide; acetic acid; N,N-dimethyl-formamide;

DOI:10.1055/s-1975-23905

upstream raw materials:

1,3,5-Tris(trifluormethylthio)benzol

2,4,6-tris(trifluoromethylthio)toluene

1,3,5-Triiodobenzene

3,5-Bis-(trifluormethylthio)-iodbenzol

Downstream raw materials:

3,5-bis(trifluoromethylsulfonyl)anisole

2,4,6-tris(trifluoromethylsulfonyl)benzonitrile

2,4,6-tris(trifluoromethylsulfonyl)phenylacetone

2-(2,4,6-Tris-trifluoromethanesulfonyl-phenyl)-malonic acid diethyl ester