5-Isopropyl-2-methylphenyl trifluoromethanesulfonate

Base Information

• Chemical Name: 5-Isopropyl-2-methylphenyl trifluoromethanesulfonate
• CAS No.: 63028-16-0
• Molecular Formula: C11H13F3O3S
• Molecular Weight: 282.284
• DSSTox Substance ID: DTXSID90518048
• Wikidata: Q82380444
• Mol file: 63028-16-0.mol

Synonyms:5-isopropyl-2-methylphenyl trifluoromethanesulfonate;63028-16-0;SCHEMBL14660301;DTXSID90518048;2-Methyl-5-(propan-2-yl)phenyl trifluoromethanesulfonate

Chemical Property of 5-Isopropyl-2-methylphenyl trifluoromethanesulfonate

Chemical Property:

• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 282.05374993
• Heavy Atom Count: 18
• Complexity: 370

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)C(C)C)OS(=O)(=O)C(F)(F)F

Technology Process of 5-Isopropyl-2-methylphenyl trifluoromethanesulfonate

There total 2 articles about 5-Isopropyl-2-methylphenyl 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: 97.0%

trifluoromethylsulfonic anhydride (358-23-6) + carvacrol (499-75-2) → 5-isopropyl-2-methylphenyl trifluoromethanesulfonate (63028-16-0)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 23 ℃; for 3h;

DOI:10.1002/anie.201709075

Reference yield:

→ 5-isopropyl-2-methylphenyl trifluoromethanesulfonate (63028-16-0)

Guidance literature:

Campher 1, (CF3SO2)2O (Mechanismus);

DOI:10.1016/S0040-4039(01)92537-7

Reference yield: 40.0%

n-butyllithium (109-72-8,29786-93-4) + 5-isopropyl-2-methylphenyl trifluoromethanesulfonate (63028-16-0) → 2-butyl-4-isopropyl-1-methyl-benzene (87241-51-8)

Guidance literature:

With CuCN; In tetrahydrofuran; 1.)n-BuLi, CuCN, -78 deg C, then -20 deg C, 2.) -70 deg C, aryl triflate, then -20 deg C, 40h;

DOI:10.1016/S0040-4039(00)88005-3

upstream raw materials:

trifluoromethylsulfonic anhydride

carvacrol

Downstream raw materials:

2-butyl-4-isopropyl-1-methyl-benzene

4-chloro-6-(5-isopropyl-2-methylphenyl)-2-(3-methyl-1-tosyl-1H-indol-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

(S)-6-(5-isopropyl-2-methylphenyl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-2-(3-methyl-1-tosyl-1H-indol-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

(S)-6-(5-isopropyl-2-methylphenyl)-4-(4-methoxy-3,3-dimethylpiperidin-1-yl)-2-(3-methyl-1H-indol-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine