Methanesulfonic acid, trifluoro-, 3,4-dimethylphenyl ester

Base Information

• Chemical Name: Methanesulfonic acid, trifluoro-, 3,4-dimethylphenyl ester
• CAS No.: 255837-23-1
• Molecular Formula: C9H9F3O3S
• Molecular Weight: 254.23
• DSSTox Substance ID: DTXSID70479906
• Nikkaji Number: J1.284.657F
• Wikidata: Q82314257
• Mol file: 255837-23-1.mol

Synonyms:Methanesulfonic acid, trifluoro-, 3,4-dimethylphenyl ester;255837-23-1;SCHEMBL6940149;DTXSID70479906;NEZHQSLXAUSUTO-UHFFFAOYSA-N

Chemical Property of Methanesulfonic acid, trifluoro-, 3,4-dimethylphenyl ester

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 254.02244980
• Heavy Atom Count: 16
• Complexity: 331

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)OS(=O)(=O)C(F)(F)F)C

Technology Process of Methanesulfonic acid, trifluoro-, 3,4-dimethylphenyl ester

There total 3 articles about Methanesulfonic acid, trifluoro-, 3,4-dimethylphenyl 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: 99.0%

3,4-Dimethylphenol (95-65-8) + trifluoromethylsulfonic anhydride (358-23-6) → 3,4-dimethylphenyl trifluoromethanesulfonate (255837-23-1)

Guidance literature:

With pyridine; In dichloromethane; at 0 - 20 ℃; for 16h; Inert atmosphere;

DOI:10.1002/anie.202005891

Reference yield: 38.0%

C18H20F3IO2S → 3,4-dimethylphenyl trifluoromethanesulfonate (255837-23-1)

Guidance literature:

With copper(II) bis(trifluoromethanesulfonate); In 1,2-dichloro-ethane; at 90 ℃; for 60h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.joc.7b00081

Reference yield: 36.0%

3,4-dimethylphenyl(mesityl)iodonium triflate → iodomesitylene (4028-63-1) + 3,4-dimethylphenyl trifluoromethanesulfonate (255837-23-1)

Guidance literature:

With copper(II) bis(trifluoromethanesulfonate); In 1,2-dichloro-ethane; for 15h; Reflux; Inert atmosphere;

DOI:10.1002/adsc.201500651

upstream raw materials:

3,4-Dimethylphenol

trifluoromethylsulfonic anhydride

Downstream raw materials:

N-(3,4-dimethylphenyl)pyrrolidine

3,4-dimethylacetophenone

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

methyl 3,4-dimethylbenzoate