Methanesulfonic acid, trifluoro-, 2,4-dimethylphenyl ester

Base Information

• Chemical Name: Methanesulfonic acid, trifluoro-, 2,4-dimethylphenyl ester
• CAS No.: 87241-52-9
• Molecular Formula: C9H9F3O3S
• Molecular Weight: 254.23
• DSSTox Substance ID: DTXSID00473795
• Nikkaji Number: J891.399D
• Wikidata: Q82303424
• Mol file: 87241-52-9.mol

Synonyms:87241-52-9;2,4-dimethylphenyl trifluoromethanesulfonate;Methanesulfonic acid, trifluoro-, 2,4-dimethylphenyl ester;(2,4-dimethylphenyl) trifluoromethanesulfonate;starbld0032576;SCHEMBL2989290;DTXSID00473795;RGBQZJSCYJWVMU-UHFFFAOYSA-N

Chemical Property of Methanesulfonic acid, trifluoro-, 2,4-dimethylphenyl ester

Chemical Property:

• Boiling Point: 276.6±40.0 °C(Predicted)
• PSA: 51.75000
• Density: 1.386±0.06 g/cm3(Predicted)
• LogP: 3.61260
• 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=CC(=C(C=C1)OS(=O)(=O)C(F)(F)F)C
• Uses: 2,4-Dimethylphenyl Trifluoromethanesulfonate is the unlabelled version of 2,4-Dimethylphenyl-13C6 Trifluoromethanesulfonate (D951392), an intermediate in the synthesis of 1,2,4-Trimethyl 13C6-benzene (T796173), a labelled aromatic standard.

Technology Process of Methanesulfonic acid, trifluoro-, 2,4-dimethylphenyl ester

There total 1 articles about Methanesulfonic acid, trifluoro-, 2,4-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: 90.0%

trifluoromethylsulfonic anhydride (358-23-6) + 2,4-Xylenol (105-67-9) → 2,4-dimethylphenyl trifluoromethanesulfonate (87241-52-9)

Guidance literature:

With pyridine; In dichloromethane; at 0 - 20 ℃; for 2h; Inert atmosphere;

DOI:10.1002/anie.201707517

Reference yield: 93.0%

2,4-dimethylphenyl trifluoromethanesulfonate (87241-52-9) + acetonitrile (75-05-8,26809-02-9) → 2,4-dimethylbenzonitrile (21789-36-6)

Guidance literature:

With 1,10-Phenanthroline; hexakis(acetonitrile)nickel(II) tetrafluoroborate; 2,3,5,6-tetramethyl-1,4-bis(trimethylsilyl)-1,4-diaza-2,5-cyclo-hexadiene; at 100 ℃; for 24h;

DOI:10.1039/c8sc04437f

Reference yield: 90.0%

2,4-dimethylphenyl trifluoromethanesulfonate (87241-52-9) + benzylamine (100-46-9) → N-benzylidene-2,4-dimethylaniline (66797-55-5)

Guidance literature:

With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 100 ℃; for 5h;

DOI:10.1016/S0040-4039(97)01464-0

upstream raw materials:

trifluoromethylsulfonic anhydride

2,4-Xylenol

Downstream raw materials:

1-(sec-butyl)-2,4-dimethylbenzene

N-(2,4-dimethylphenyl)piperidine

N-benzylidene-2,4-dimethylaniline

N-(2,4-dimethylphenyl)pyrrolidine