2,2,3,3,4,4,4-Heptafluorobutyl trifluoromethanesulfonate

Base Information

• Chemical Name: 2,2,3,3,4,4,4-Heptafluorobutyl trifluoromethanesulfonate
• CAS No.: 6401-01-0
• Molecular Formula: C5H2 F10 O3 S
• Molecular Weight: 332.119
• Hs Code.: 2905590090
• European Community (EC) Number: 828-274-4
• DSSTox Substance ID: DTXSID70379255
• Wikidata: Q81985777
• Mol file: 6401-01-0.mol

Synonyms:6401-01-0;2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate;1H,1H-Heptafluorobutyl triflate;1H,1H-Heptafluorobutyl trifluoromethanesulfonate;SCHEMBL2434048;DTXSID70379255;MFCD02093339;1H,1H-HEPTAFLUOROBUTYLTRIFLATE;AKOS007930420;Methanesulfonic acid, trifluoro-, 2,2,3,3,4,4,4-heptafluorobutyl ester;FT-0676107;A834610;2,2,3,3,4,4,4-Heptafluorobutyltrifluoromethane sulfonate;2,2,3,3,4,4,4-Heptafluorobutyltrifluoromethane-sulfonate;trifluoromethanesulfonic acid 2,2,3,3,4,4,4-heptafluorobutyl ester;2,2,3,3,4,4,4-heptakis(fluoranyl)butyl tris(fluoranyl)methanesulfonate

Chemical Property of 2,2,3,3,4,4,4-Heptafluorobutyl trifluoromethanesulfonate

Chemical Property:

• Refractive Index: 1.302
• Boiling Point: 118-120/732mm
• PSA: 51.75000
• LogP: 3.76630
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 4
• Exact Mass: 331.95649672
• Heavy Atom Count: 19
• Complexity: 412

Purity/Quality:

98%Min ^*data from raw suppliers

1H,1H-Heptafluorobutyl trifluoromethanesulfonate 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,T

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(C(C(F)(F)F)(F)F)(F)F)OS(=O)(=O)C(F)(F)F

Technology Process of 2,2,3,3,4,4,4-Heptafluorobutyl trifluoromethanesulfonate

There total 6 articles about 2,2,3,3,4,4,4-Heptafluorobutyl trifluoromethanesulfonate 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: 81.0%

2,2,3,3,4,4,4-heptafluorobutanol (375-01-9) + Trifluoromethanesulfonyl fluoride (335-05-7) + triethylamine (121-44-8) → 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate (6401-01-0) + triethylamine hydrofluoride (23588-89-8,29585-72-6,94527-74-9)

Guidance literature:

In dichloromethane;

DOI:10.1021/jo01023a511

Reference yield: 64.5%

2,2,3,3,4,4,4-heptafluorobutanol (375-01-9) + trifluoromethylsulfonic anhydride (358-23-6) → 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate (6401-01-0)

Guidance literature:

2,2,3,3,4,4,4-heptafluorobutanol; With pyridine; In dichloromethane; for 0.5h; Inert atmosphere; Cooling with ice;

trifluoromethylsulfonic anhydride; In dichloromethane; at 25 ℃; for 18h; Inert atmosphere;

DOI:10.1016/j.jorganchem.2020.121634

Reference yield: 55.0%

2,2,3,3,4,4,4-heptafluorobutanol (375-01-9) + trifluoromethane sulfonyl chloride (421-83-0) → 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate (6401-01-0)

Guidance literature:

With triethylamine; In dichloromethane; for 6h; Ambient temperature;

DOI:10.1016/S0022-1139(96)03490-2

upstream raw materials:

2,2,3,3,4,4,4-heptafluorobutanol

Trifluoromethanesulfonyl fluoride

trifluoromethane sulfonyl chloride

trifluoromethylsulfonic anhydride

Downstream raw materials:

4-(1,1-dihydroperfluorobutyloxy)benzoic acid

4-(1,1-dihydroperfluorobutyloxy)phenol

4-nitro-1-(2,2,3,3,4,4,4-heptafluorobutoxy)benzene

Refernces

• 1、 -. "AMIDINE COMPOUNDS AND USE THEREOF FOR PLANT DISEASE CONTROL". Page/Page column 128-129. . Retrieved 2012/07/14.
• 2、 Preschera, Dietrich,Thiele, Thomas,Ruhmann, Ralf. "Various synthetic approaches to fluoroalkyl p-nitrophenyl ethers". . p. 145 - 148. Retrieved 2007/10/03.