1-[Bis(trifluoromethanesulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene

Base Information

• Chemical Name: 1-[Bis(trifluoromethanesulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene
• CAS No.: 405074-81-9
• Molecular Formula: C9HF11O4S2
• Molecular Weight: 446.219
• European Community (EC) Number: 678-083-3
• DSSTox Substance ID: DTXSID70436736
• Nikkaji Number: J1.621.816B
• Wikidata: Q82252029
• Mol file: 405074-81-9.mol

Synonyms:405074-81-9;1-[Bis(trifluoromethanesulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene;Benzene, [bis[(trifluoromethyl)sulfonyl]methyl]pentafluoro-;1-[bis(trifluoromethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene;pentafluorophenylbis(triflyl)methane;1-(Bis-trifluoromethanesulfonyl-methyl)-2,3,4,5,6-pentafluoro-benzene;B2291;SCHEMBL2204701;DTXSID70436736;2,3,4,5,6-Pentafluorophenylbis(trifluoromethanesulfonyl)methane;BBL102183;MFCD04117910;STL555982;AKOS017344810;MS-20390;(Pentafluorophenyl)bis(trifluoromesyl)methane;T70888;1-(Bis-trifluoromethanesulfonyl-methyl)-2,3,4,5,6-pentafluorobenzene;1-{bis[(trifluoromethyl)sulfonyl]methyl}-2,3,4,5,6-pentafluorobenzene;alpha,alpha-Bis(trifluoromethanesulfonyl)-2,3,4,5,6-pentafluorotoluene

Chemical Property of 1-[Bis(trifluoromethanesulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 89oC
• Boiling Point: 381.965oC at 760 mmHg
• Flash Point: 184.806oC
• PSA: 85.04000
• Density: 1.896g/cm3
• LogP: 5.41150
• Solubility.: soluble in Methanol
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 3
• Exact Mass: 445.9140606
• Heavy Atom Count: 26
• Complexity: 657

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-[Bis(trifluoromethanesulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene >98.0%(T) ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-[Bis(trifluoromethanesulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene

There total 3 articles about 1-[Bis(trifluoromethanesulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene 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%

trifluoromethylsulfonic anhydride (358-23-6) + (2,3,4,5,6-pentafluorophenyl)methyl trifluoromethyl sulfone (405074-85-3) → 1-[bis(trifluoromethanesulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene (405074-81-9)

Guidance literature:

(2,3,4,5,6-pentafluorophenyl)methyl trifluoromethyl sulfone; With tert.-butyl lithium; In diethyl ether; at -78 ℃; for 0.5h;

trifluoromethylsulfonic anhydride; In diethyl ether; at -78 - 20 ℃; for 1h;

DOI:10.1002/1521-3773(20011105)40:21<4077::AID-ANIE4077>3.0.CO;2-1

Reference yield:

(bromomethyl)pentafluorobenzene (1765-40-8) → 1-[bis(trifluoromethanesulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene (405074-81-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 89 percent / propiononitrile / Heating

2.1: tBuLi / diethyl ether; hexane / 0.33 h / -78 °C

2.2: diethyl ether; hexane / 1 h / -78 - 20 °C

With tert.-butyl lithium; propiononitrile; In diethyl ether; hexane;

DOI:10.1246/bcsj.78.1401

Reference yield:

→ 1-[bis(trifluoromethanesulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene (405074-81-9)

Guidance literature:

upstream raw materials:

trifluoromethylsulfonic anhydride

(2,3,4,5,6-pentafluorophenyl)methyl trifluoromethyl sulfone

(bromomethyl)pentafluorobenzene

Downstream raw materials:

C₉HF₁₁O₄S₂*C₃₄H₃₂BNO

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