Methyl 4,4-difluoro-3-oxobutanoate

Base Information

• Chemical Name: Methyl 4,4-difluoro-3-oxobutanoate
• CAS No.: 89129-66-8
• Molecular Formula: C5H6 F2 O3
• Molecular Weight: 152.098
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID80525024
• Nikkaji Number: J2.693.429J
• Wikidata: Q72463591
• Mol file: 89129-66-8.mol

Synonyms:methyl 4,4-difluoro-3-oxobutanoate;89129-66-8;Methyl-4,4-difluoroacetoacetate (MeDFAA);Methyl-4,4-difluoroacetoacetate;4,4-Difluoro-3-oxobutyric acid methyl ester;Butanoic acid, 4,4-difluoro-3-oxo-, methyl ester;SCHEMBL1366210;DTXSID80525024;methyl4,4-difluoro-3-oxobutanoate;AMY15560;Methyl 4,4-difluoro-3-oxobutyrate;AKOS005063503;CS-0458620;EN300-112409;J-522677

Chemical Property of Methyl 4,4-difluoro-3-oxobutanoate

Chemical Property:

• Vapor Pressure: 4.448mmHg at 25°C
• Boiling Point: 147.327°C at 760 mmHg
• PKA: 8.59±0.46(Predicted)
• Flash Point: 42.452°C
• PSA: 43.37000
• Density: 1.237g/cm³
• LogP: 0.38370
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 152.02850037
• Heavy Atom Count: 10
• Complexity: 144

Purity/Quality:

99% ^*data from raw suppliers

4,4-DIFLUORO-3-OXOBUTYRIC ACID METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC(=O)C(F)F
• Uses: Methyl 4,4-difluoro-3-oxobutanoate is an useful building block reagent in the preparation of organic compounds of research interest.

Technology Process of Methyl 4,4-difluoro-3-oxobutanoate

There total 1 articles about Methyl 4,4-difluoro-3-oxobutanoate 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:

Difluoroacetic acid N,N-dimethylamide (667-50-5) + sodium methylate (124-41-4) + ethyl acetate (141-78-6) → ethyl 4,4-difluoro-3-oxobutyrate (352-24-9) + 4,4-difluoro-3-oxo-butanoic acid methyl ester (89129-66-8)

Guidance literature:

Difluoroacetic acid N,N-dimethylamide; sodium methylate; ethyl acetate; In methanol; at 60 ℃; for 3h; Heating / reflux;

With hydrogenchloride; In methanol; water; at 0 ℃;

Reference yield: 90.0%

4-bromobenzamidine hydrochloride (55368-42-8) + 4,4-difluoro-3-oxo-butanoic acid methyl ester (89129-66-8) → 2-(4-bromophenyl)-6-difluoromethylpyrimidin-4-one (1370334-05-6)

Guidance literature:

4-bromobenzamidine hydrochloride; With sodium methylate; In methanol; at 20 ℃;

4,4-difluoro-3-oxo-butanoic acid methyl ester; With sodium methylate; In methanol; at 20 - 60 ℃;

DOI:10.1016/j.bmc.2012.02.006

Reference yield: 58.0%

4-methylbenzene diazonium (57573-52-1) + 4,4-difluoro-3-oxo-butanoic acid methyl ester (89129-66-8) → methyl (2Z)-4,4-difluoro-2-[2-(4-methylphenyl)hydrazinylidene]-3-oxobutanoate

Guidance literature:

DOI:10.1134/S1070428009060013

upstream raw materials:

Difluoroacetic acid N,N-dimethylamide

sodium methylate

ethyl acetate

Downstream raw materials:

2-(4-bromophenyl)-6-difluoromethylpyrimidin-4-one

Refernces