Methanesulfonic acid, trifluoro-, 4-(2-methylpropyl)phenyl ester

Base Information

• Chemical Name: Methanesulfonic acid, trifluoro-, 4-(2-methylpropyl)phenyl ester
• CAS No.: 145624-58-4
• Molecular Formula: C11H13F3O3S
• Molecular Weight: 282.284
• DSSTox Substance ID: DTXSID50448958
• Mol file: 145624-58-4.mol

Synonyms:145624-58-4;Methanesulfonic acid, trifluoro-, 4-(2-methylpropyl)phenyl ester;SCHEMBL4535172;DTXSID50448958;PKJWTXIXLYRBHS-UHFFFAOYSA-N

Chemical Property of Methanesulfonic acid, trifluoro-, 4-(2-methylpropyl)phenyl ester

Chemical Property:

• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 282.05374993
• Heavy Atom Count: 18
• Complexity: 349

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methanesulfonic acid, trifluoro-, 4-(2-methylpropyl)phenyl ester

There total 5 articles about Methanesulfonic acid, trifluoro-, 4-(2-methylpropyl)phenyl 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: 87.0%

trifluoromethylsulfonic anhydride (358-23-6) + 4-isobutylphenol (4167-74-2) → 4-(2-methylpropyl)phenyl trifluoromethanesulfonate (145624-58-4)

Guidance literature:

With pyridine; In dichloromethane; at 0 ℃; for 0.5h;

DOI:10.1016/S0040-4039(00)60895-X

Reference yield:

4-bromophenyl trifluoromethanesulfonate (66107-30-0) + 2-methylpropylmagnesium chloride (5674-02-2) → 4-(2-methylpropyl)phenyl trifluoromethanesulfonate (145624-58-4)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; iron(III)-acetylacetonate; In tetrahydrofuran; at 0 - 20 ℃; for 0.583333h; Inert atmosphere;

DOI:10.1021/om500319h

Reference yield:

4-bromophenyl trifluoromethanesulfonate (66107-30-0) + isobutyl zinc chloride (82510-93-8) → 4-(2-methylpropyl)phenyl trifluoromethanesulfonate (145624-58-4)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; C₃₈H₆₂P₂; zinc dibromide; In tetrahydrofuran; at 20 ℃; for 16h; Inert atmosphere;

DOI:10.1002/anie.202016048

upstream raw materials:

trifluoromethylsulfonic anhydride

4-isobutylphenol

1-ethoxymethoxy-4-methoxymethylbenzene

1-ethoxymethoxy-4-isobutyl-benzene

Downstream raw materials:

1-isobutyl-4-(prop-1-en-2-yl)benzene

2-(4-isobutylphenyl)propan-1-ol

ibuprofen

tert-butyl 2-(4-isobutylphenyl)propanoate