Ethyl 3-(2,6-difluorophenyl)-3-oxopropanoate

Base Information

• Chemical Name: Ethyl 3-(2,6-difluorophenyl)-3-oxopropanoate
• CAS No.: 97305-12-9
• Molecular Formula: C11H10F2O3
• Molecular Weight: 228.195
• DSSTox Substance ID: DTXSID90543552
• Nikkaji Number: J1.949.147A
• Wikidata: Q82420469
• Mol file: 97305-12-9.mol

Synonyms:97305-12-9;ethyl 3-(2,6-difluorophenyl)-3-oxopropanoate;Ethyl 3-(2,6-Difluorophenyl)-3-oxopropionate;3-(2,6-DIFLUORO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER;MFCD11041490;SCHEMBL1931504;DTXSID90543552;GLRNJDWFZNOBHC-UHFFFAOYSA-N;Ethyl (2,6-difluorobenzoyl)acetate;XDA30512;AC7471;AKOS009259976;SB40336;AS-66165;SY058442;CS-0099786;Ethyl3-(2,6-Difluorophenyl)-3-oxopropionate;ethyl 3-(2,6-difluorophenyl)-3-oxo-propanoate;A915366;A1-12302

Chemical Property of Ethyl 3-(2,6-difluorophenyl)-3-oxopropanoate

Chemical Property:

• PSA: 43.37000
• LogP: 2.10070
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 228.05980050
• Heavy Atom Count: 16
• Complexity: 258

Purity/Quality:

97% ^*data from raw suppliers

Ethyl(2,6-Difluorobenzoyl)acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)C1=C(C=CC=C1F)F

Technology Process of Ethyl 3-(2,6-difluorophenyl)-3-oxopropanoate

There total 2 articles about Ethyl 3-(2,6-difluorophenyl)-3-oxopropanoate 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: 31.0%

ethyl potassium malonate (6148-64-7) + 2,6-difluorobenzoylchloride (18063-02-0) → ethyl 3-(2,6-difluorophenyl)-3-oxo-propanoate (97305-12-9)

Guidance literature:

With triethylamine; magnesium chloride; In acetonitrile; at 20 ℃;

DOI:10.1016/S0040-4020(03)01211-0

Reference yield:

ethyl potassium malonate (6148-64-7) + 2,6-difluorobenzoic acid (385-00-2) → ethyl 3-(2,6-difluorophenyl)-3-oxo-propanoate (97305-12-9)

Guidance literature:

2,6-difluorobenzoic acid; With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 20 ℃; for 6h;

ethyl potassium malonate; With magnesium chloride; In tetrahydrofuran; at 20 - 60 ℃; for 27h; Reflux;

With hydrogenchloride; In tetrahydrofuran; water; pH=< 2;

Reference yield: 64.0%

4-chloro-aniline (106-47-8) + ethyl 3-(2,6-difluorophenyl)-3-oxo-propanoate (97305-12-9) → ethyl 2-[(4-chlorophenyl)hydrazono]-3-(2,6-difluorophenyl)-3-oxo-propanoate

Guidance literature:

4-chloro-aniline; With hydrogenchloride; sodium nitrite; In water; at 0 ℃; for 0.5h;

ethyl 3-(2,6-difluorophenyl)-3-oxo-propanoate; With potassium acetate; In water; at 0 - 20 ℃; for 2.75h;

upstream raw materials:

ethyl potassium malonate

2,6-difluorobenzoylchloride

2,6-difluorobenzoic acid

Downstream raw materials:

2-Amino-6-(2,6-difluoro-phenyl)-3H-pyrimidin-4-one

1-(4-diethylamino-2-hydroxyphenyl)-3-(2,6-difluorophenyl)propane-1,3-dione

2-Amino-5-bromo-6-(2,6-difluoro-phenyl)-3H-pyrimidin-4-one

2-Amino-6-(2,6-difluoro-phenyl)-5-iodo-3H-pyrimidin-4-one

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