Ethyl 4-(3-fluorophenyl)-3-oxobutanoate

Base Information

• Chemical Name: Ethyl 4-(3-fluorophenyl)-3-oxobutanoate
• CAS No.: 221121-36-4
• Molecular Formula: C12H13 F O3
• Molecular Weight: 224.232
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID90445749
• Wikidata: Q82264276
• Mol file: 221121-36-4.mol

Synonyms:221121-36-4;ethyl 4-(3-fluorophenyl)-3-oxobutanoate;4-(3-Fluoro-phenyl)-3-oxo-butyric acid ethyl ester;4-(3-fluorophenyl)-3-oxobutanoic acid ethyl ester;Benzenebutanoic acid,3-fluoro-b-oxo-, ethyl ester;SCHEMBL4332278;DTXSID90445749;WIA12136;MFCD03844417;AKOS010952004;AT28404;Ethyl4-(3-Fluorophenyl)-3-oxobutanoate;BS-36803;4-(3-fluorophenyl)-3-oxo-butyric acid ethyl ester;A1-00627;4-(3-FLUORO-PHENYL)-3-OXO-BUTYRICACIDETHYLESTER;Ethyl (2Z)-4-(3-fluorophenyl)-3-hydroxy-2-butenoate, AldrichCPR

Chemical Property of Ethyl 4-(3-fluorophenyl)-3-oxobutanoate

Chemical Property:

• Vapor Pressure: 0.002mmHg at 25°C
• Refractive Index: 1.493
• Boiling Point: 289.365°C at 760 mmHg
• Flash Point: 124.791°C
• PSA: 43.37000
• Density: 1.161g/cm³
• LogP: 1.89050
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 224.08487243
• Heavy Atom Count: 16
• Complexity: 253

Purity/Quality:

97% ^*data from raw suppliers

ethyl4-(3-fluorophenyl)-3-oxobutanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)CC1=CC(=CC=C1)F

Technology Process of Ethyl 4-(3-fluorophenyl)-3-oxobutanoate

There total 4 articles about Ethyl 4-(3-fluorophenyl)-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:

cycl-isopropylidene malonate (2033-24-1) + 3-fluorophenylacetyl chloride (458-04-8) → 4-(3-fluorophenyl)-3-oxobutyric acid ethyl ester (221121-36-4)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20 ℃;

Reference yield:

cycl-isopropylidene malonate (2033-24-1) + ethanol (64-17-5) + 3-fluorophenylacetyl chloride (458-04-8) → 4-(3-fluorophenyl)-3-oxobutyric acid ethyl ester (221121-36-4)

Guidance literature:

cycl-isopropylidene malonate; ethanol; 3-fluorophenylacetyl chloride; With pyridine; In dichloromethane; at 0 - 20 ℃; for 5h; Inert atmosphere;

In ethanol; dichloromethane; at 80 ℃; for 4h; Inert atmosphere;

DOI:10.1016/j.ejmech.2021.113497

Reference yield:

(3-fluorophenyl)acetic acid (331-25-9) → 4-(3-fluorophenyl)-3-oxobutyric acid ethyl ester (221121-36-4)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / dichloromethane / 4 h / 50 °C

2: N-ethyl-N,N-diisopropylamine / dichloromethane / 0 - 20 °C

With thionyl chloride; N-ethyl-N,N-diisopropylamine; In dichloromethane;

upstream raw materials:

ethyl potassium malonate

2-(3-Fluoro-phenyl)-1-imidazol-1-yl-ethanone

(3-fluorophenyl)acetic acid

cycl-isopropylidene malonate

Downstream raw materials:

ethyl (2Z)-3-amino-4-(3-fluorophenyl)but-2-enoate

6-(3-fluoro-benzyl)-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one

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