Benzenebutanoic acid, 2,6-difluoro-b-oxo-, ethyl ester

Base Information

• Chemical Name: Benzenebutanoic acid, 2,6-difluoro-b-oxo-, ethyl ester
• CAS No.: 221121-46-6
• Molecular Formula: C12H12F2O3
• Molecular Weight: 242.222
• Mol file: 221121-46-6.mol

Synonyms:Benzenebutanoic acid, 2,6-difluoro-b-oxo-, ethyl ester

Chemical Property of Benzenebutanoic acid, 2,6-difluoro-b-oxo-, ethyl ester

Chemical Property:

• Boiling Point: 287.3±30.0 °C(Predicted)
• PKA: 10.05±0.46(Predicted)
• PSA: 43.37000
• Density: 1.227±0.06 g/cm3(Predicted)
• LogP: 2.02960

Purity/Quality:

95% ^*data from raw suppliers

Ethyl4-(2,6-difluorophenyl)-3-oxobutanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of Benzenebutanoic acid, 2,6-difluoro-b-oxo-, ethyl ester

There total 4 articles about Benzenebutanoic acid, 2,6-difluoro-b-oxo-, ethyl 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: 88.0%

C14H12F2O5 → ethyl 4-(2,6-difluorophenyl)-3-oxobutanoate (221121-46-6)

Guidance literature:

In ethanol; Reflux;

DOI:10.1016/j.ejmech.2018.05.041

Reference yield:

ethyl potassium malonate (6148-64-7) + 2-(2,6-difluoro-phenyl)-1-imidazol-1-yl-ethanone (221121-33-1) → ethyl 4-(2,6-difluorophenyl)-3-oxobutanoate (221121-46-6)

Guidance literature:

With triethylamine; magnesium chloride; Yield given; Multistep reaction; 1.) CH₃CN, RT, 2 h, 2.) CH₃CN, a) RT, overnight, b) reflux, 2 h;

DOI:10.1021/jm980260f

Reference yield:

2,6-difluorophenylacetic acid (85068-28-6) → ethyl 4-(2,6-difluorophenyl)-3-oxobutanoate (221121-46-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: MgCl₂; triethylamine

1.2: aq. HCl

With triethylamine; magnesium chloride;

upstream raw materials:

ethyl potassium malonate

2-(2,6-difluoro-phenyl)-1-imidazol-1-yl-ethanone

2,6-difluorophenylacetic acid

2-(2,6-difluorophenyl)acetyl chloride

Downstream raw materials:

6-(2,6-difluorophenylmethyl)-3,4-dihydro-2-thioxopyrimidin-4(3H)-one

2-amino-6-(2,6-difluorophenylmethyl)pyrimidin-4(3H)-one

4-(4-(2,6-difluorobenzyl)-6-oxo-1,6-dihydropyrimidin-2-ylamino)benzonitrile

4-(4-chloro-6-(2,6-difluorobenzyl)pyrimidin-2-ylamino)benzonitrile

Refernces

• 1、 Mai, Antonello,Artico, Marino,Rotili, Dante,Tarantino, Domenico,Clotet-Codina, Imma,Armand-Ugón, Mercedes,Ragno, Rino,Simeoni, Silvia,Sbardella, Gianluca,Nawrozkij, Maxim B.,Samuele, Alberta,Maga, Giovanni,Esté, José A.. "Synthesis and biological properties of novel 2-aminopyrimidin-4(3H)-ones highly potent against HIV-1 mutant strains". . p. 5412 - 5424. Retrieved 2008/03/13.
• 2、 Sbardella, Gianluca,Mai, Antonello,Artico, Marino,Massa, Silvio,Marceddu, Tiziana,Vargiu, Laura,Marongiu, Maria Elena,La Colla, Paolo. "Does the 2-methylthiomethyl substituent really confer high anti-HIV-1 activity to S-DABOs?". . p. 30 - 39. Retrieved 2007/10/03.