4,4,4-trifluoro-1-(2-methylphenyl)butane-1,3-dione

Base Information

• Chemical Name: 4,4,4-trifluoro-1-(2-methylphenyl)butane-1,3-dione
• CAS No.: 163266-02-2
• Molecular Formula: C11H9F3O2
• Molecular Weight: 230.186
• Hs Code.: 2914290090
• Mol file: 163266-02-2.mol

Synonyms:

Chemical Property of 4,4,4-trifluoro-1-(2-methylphenyl)butane-1,3-dione

Chemical Property:

• Boiling Point: 264.3±35.0 °C(Predicted)
• PKA: 5.77±0.23(Predicted)
• PSA: 34.14000
• Density: 1.252±0.06 g/cm3(Predicted)
• LogP: 2.69920
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)

Purity/Quality:

97% ^*data from raw suppliers

4,4,4-Trifluoro-1-(2-methylphenyl)-1,3-butanedione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: 4,4,4-Trifluoro-1-(2-methylphenyl)-1,3-butanedione is a useful synthetic intermediate in the synthesis of 4-Desmethyl-2-methyl Celecoxib (D291815); an analog of Celecoxib (C251000) which is a cyclooxygenase 2 inhibitor.

Technology Process of 4,4,4-trifluoro-1-(2-methylphenyl)butane-1,3-dione

There total 4 articles about 4,4,4-trifluoro-1-(2-methylphenyl)butane-1,3-dione 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: 64.0%

2-Methylacetophenone (577-16-2,122382-54-1) → 4,4,4-trifluoro-1-(2-methylphenyl)butane-1,3-dione (163266-02-2)

Guidance literature:

Reference yield:

ethyl trifluoroacetate, (383-63-1) + 2-Methylacetophenone (577-16-2,122382-54-1) → 4,4,4-trifluoro-1-(2-methylphenyl)butane-1,3-dione (163266-02-2)

Guidance literature:

With sodium methylate; In methanol; for 24h; Heating;

DOI:10.1021/jm960803q

Reference yield:

2,2,2-trifluoroethyl trifluoroacetate (407-38-5) + 2-Methylacetophenone (577-16-2,122382-54-1) → 4,4,4-trifluoro-1-(2-methylphenyl)butane-1,3-dione (163266-02-2)

Guidance literature:

2-Methylacetophenone; With n-butyllithium; 1,1,1,3,3,3-hexamethyl-disilazane; In tetrahydrofuran; hexane; at -78 ℃; for 0.583333h; Inert atmosphere;

2,2,2-trifluoroethyl trifluoroacetate; In tetrahydrofuran; hexane; at -78 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1002/adsc.201600980

upstream raw materials:

ethyl trifluoroacetate,

2-Methylacetophenone

2,2,2-trifluoroethyl trifluoroacetate

Downstream raw materials:

2,2-difluoro-1-(o-tolyl)ethan-1-one

o-methyl-α-diazoacetophenone