Methanesulfonic acid, trifluoro-, 1,5-cyclohexadien-1-yl ester

Base Information

• Chemical Name: Methanesulfonic acid, trifluoro-, 1,5-cyclohexadien-1-yl ester
• CAS No.: 63028-10-4
• Molecular Formula: C7H7F3O3S
• Molecular Weight: 228.192
• DSSTox Substance ID: DTXSID90451769
• Nikkaji Number: J955.461K
• Wikidata: Q82271977
• Mol file: 63028-10-4.mol

Synonyms:Methanesulfonic acid, trifluoro-, 1,5-cyclohexadien-1-yl ester;63028-10-4;SCHEMBL8015513;DTXSID90451769;DABJPFAKDAKJBO-UHFFFAOYSA-N;2-(Trifluoromethylsulfonyloxy)-1,3-cyclohexadiene

Chemical Property of Methanesulfonic acid, trifluoro-, 1,5-cyclohexadien-1-yl ester

Chemical Property:

• Boiling Point: 252.1±40.0 °C(Predicted)
• PSA: 51.75000
• Density: 1.47±0.1 g/cm3(Predicted)
• LogP: 3.16730
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 228.00679974
• Heavy Atom Count: 14
• Complexity: 359

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC=C(C=C1)OS(=O)(=O)C(F)(F)F

Technology Process of Methanesulfonic acid, trifluoro-, 1,5-cyclohexadien-1-yl ester

There total 7 articles about Methanesulfonic acid, trifluoro-, 1,5-cyclohexadien-1-yl ester 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%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → cyclohexa-2,4-dienyl trifluoromethanesulfonate (63028-10-4)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at 0 ℃; for 0.0833333h; Inert atmosphere; Sealed tube;

DOI:10.1002/chem.202003683

Reference yield: 70.0%

cyclohexenone (930-68-7) + 1,1,1-trifluoro-N-(pyridin-2-yl)-N-((trifluoromethyl)sulfonyl)methane sulfonamide (145100-50-1) → cyclohexa-2,4-dienyl trifluoromethanesulfonate (63028-10-4)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; at -78 - 20 ℃; for 16h; Inert atmosphere;

DOI:10.1021/ol300996m

Reference yield: 65.0%

N,N-phenylbistrifluoromethane-sulfonimide (37595-74-7) + cyclohexenone (930-68-7) → cyclohexa-2,4-dienyl trifluoromethanesulfonate (63028-10-4)

Guidance literature:

cyclohexenone; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 2h;

N,N-phenylbistrifluoromethane-sulfonimide; In tetrahydrofuran; at -78 - 20 ℃; for 3.5h;

DOI:10.1021/jacs.8b09974

upstream raw materials:

N,N-phenylbistrifluoromethane-sulfonimide

cyclohexenone

1-<(tert-butyldimethylsilyl)oxy>-1,5-cyclohexanediene

trifluoromethylsulfonic anhydride

Downstream raw materials:

2-butulcyclohexa-1,3-diene

2-methylcyclohexa-1,3-diene

(4-Cyclohexa-1,5-dienyl-butoxymethyl)-benzene

octane