4,4,4-TRIFLUORO-1-(3-METHYLPHENYL)-1,3-BUTANEDIONE

Base Information

• Chemical Name: 4,4,4-TRIFLUORO-1-(3-METHYLPHENYL)-1,3-BUTANEDIONE
• CAS No.: 53764-99-1
• Molecular Formula: C11H9F3O2
• Molecular Weight: 230.186
• Hs Code.: 2914700090
• Mol file: 53764-99-1.mol

Synonyms:

Chemical Property of 4,4,4-TRIFLUORO-1-(3-METHYLPHENYL)-1,3-BUTANEDIONE

Chemical Property:

• Vapor Pressure: 0.00695mmHg at 25°C
• Boiling Point: 270.2oC at 760 mmHg
• PKA: 5.73±0.23(Predicted)
• Flash Point: 94.2oC
• PSA: 34.14000
• Density: 1.252g/cm3
• LogP: 2.69920
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)

Purity/Quality:

99.99%HPLC ^*data from raw suppliers

4,4,4-Trifluoro-1-(3-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-(3-methylphenyl)-1,3-butanedione is an intermediate in the synthesis of 4-Desmethyl-3-methyl Celecoxib (D293040). 4-Desmethyl-3-methyl Celecoxib is a meta positional isomer of Celecoxib (C251000) with selective inhibitory activity against human cyclooxygenase-2. USP Celecoxib Related Compound A.

Technology Process of 4,4,4-TRIFLUORO-1-(3-METHYLPHENYL)-1,3-BUTANEDIONE

There total 3 articles about 4,4,4-TRIFLUORO-1-(3-METHYLPHENYL)-1,3-BUTANEDIONE 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%

isopropyl Trifluoroacetate (400-38-4) + 3-Methylacetophenone (585-74-0) → 4,4,4-trifluoro-1-(3-methylbenzene)butane-1,3-dione (53764-99-1)

Guidance literature:

With sodium methylate; In toluene; for 4h; Reflux;

DOI:10.1002/bkcs.11720

Reference yield: 80.0%

ethyl trifluoroacetate, (383-63-1) + 3-Methylacetophenone (585-74-0) → 4,4,4-trifluoro-1-(3-methylbenzene)butane-1,3-dione (53764-99-1)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 0 - 20 ℃; for 16h; Inert atmosphere;

DOI:10.1039/c5ob02468d

Reference yield:

→ 4,4,4-trifluoro-1-(3-methylbenzene)butane-1,3-dione (53764-99-1)

Guidance literature:

upstream raw materials:

ethyl trifluoroacetate,

3-Methylacetophenone

isopropyl Trifluoroacetate

Downstream raw materials:

5-(4-methylbenzene)-3-(trifluoromethyl)-1H-pyrazole

Refernces

• 1、 Stevenson, Ralph J.,Azimi, Iman,Flanagan, Jack U.,Inserra, Marco,Vetter, Irina,Monteith, Gregory R.,Denny, William A.. "An SAR study of hydroxy-trifluoromethylpyrazolines as inhibitors of Orai1-mediated store operated Ca2+ entry in MDA-MB-231 breast cancer cells using a convenient Fluorescence Imaging Plate Reader assay". . p. 3406 - 3413. Retrieved 2018/05/24.
• 2、 -. "PYRAZOLO AND IMIDAZO-PYRIMIDINE DERIVATIVES". Page/Page column 18. . Retrieved 2008/06/13.