Methyl 3-(2,4-difluorophenyl)-3-oxopropanoate

Base Information

• Chemical Name: Methyl 3-(2,4-difluorophenyl)-3-oxopropanoate
• CAS No.: 185302-85-6
• Molecular Formula: C10H8F2O3
• Molecular Weight: 214.17
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID50374283
• Nikkaji Number: J1.729.078I
• Wikidata: Q82162812
• Mol file: 185302-85-6.mol

Synonyms:Methyl 3-(2,4-difluorophenyl)-3-oxopropanoate;185302-85-6;3-(2,4-Difluorophenyl)-3-oxo-propionic acid methyl ester;methyl 2,4-difluorobenzoylacetate;Methyl 3-(2,4-Difluorophenyl)-3-oxopropionate;3-(2,4-difluorophenyl)-3-oxo-propionic acidmethyl ester;AM800;DTXSID50374283;SHYGKBSEUWXPBM-UHFFFAOYSA-N;MFCD03424792;AKOS016008202;SY058431;TS-00443;2,4-Difluorobenzoylacetic acid methyl ester;CS-0302060;FT-0760087;Methyl3-(2,4-difluorophenyl)-3-oxopropanoate;EN300-1127035;A926664;3-(2,4-difluoro-phenyl)-3-oxo-propionic acid methyl ester;Benzenepropanoic acid, 2,4-difluoro-beta-oxo-, methyl ester

Chemical Property of Methyl 3-(2,4-difluorophenyl)-3-oxopropanoate

Chemical Property:

• PSA: 43.37000
• LogP: 1.71060
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 214.04415044
• Heavy Atom Count: 15
• Complexity: 255

Purity/Quality:

97% ^*data from raw suppliers

Methyl 3-(2,4-difluorophenyl)-3-oxopropanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-(2,4-difluorophenyl)-3-oxopropanoate

There total 3 articles about Methyl 3-(2,4-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: 70.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + 2-chloro-1-(2,4-dichlorophenyl)ethanone (51336-94-8) → methyl 3-(2,4-difluorophenyl)-3-oxopropanoate (185302-85-6)

Guidance literature:

With tributyl-amine; bis-triphenylphosphine-palladium(II) chloride; at 110 ℃; for 2h; under 7500.6 Torr;

DOI:10.1055/s-2002-20027

Reference yield:

monomethyl monopotassium malonate (38330-80-2) + 2,4-difluorobenzoyl chloride (72482-64-5) → methyl 3-(2,4-difluorophenyl)-3-oxopropanoate (185302-85-6)

Guidance literature:

monomethyl monopotassium malonate; With triethylamine; magnesium chloride; In acetonitrile; at 10 - 50 ℃; Inert atmosphere;

2,4-difluorobenzoyl chloride; In acetonitrile; at 0 - 70 ℃; Inert atmosphere;

With hydrogenchloride; In water; acetonitrile; pH=5 - 6;

DOI:10.1039/c3cc41690a

Reference yield:

2,4-difluoro-benzoic acid (1583-58-0) → methyl 3-(2,4-difluorophenyl)-3-oxopropanoate (185302-85-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: thionyl chloride / 2 h / Reflux

2.1: triethylamine; magnesium chloride / acetonitrile / 10 - 50 °C / Inert atmosphere

2.2: 0 - 70 °C / Inert atmosphere

2.3: pH 5 - 6

With thionyl chloride; triethylamine; magnesium chloride; In acetonitrile;

DOI:10.1039/c3cc41690a

upstream raw materials:

methanol

carbon monoxide

2-chloro-1-(2,4-dichlorophenyl)ethanone

2,4-difluoro-benzoic acid

Downstream raw materials:

methyl 2-(4-chlorophenyl)-7-fluoro-4-oxo-4H-chromene-3-carboxylate

methyl 7-fluoro-1-methyl-4-oxo-2-phenyl-1,4-dihydroquinoline-3-carboxylate

methyl 7-fluoro-2-(3-nitrophenyl)-4-oxo-4H-chromene-3-carboxylate

methyl 2-(2,3-dimethoxyphenyl)-7-fluoro-4-oxo-4H-chromene-3-carboxylate

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