Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

Base Information

• Chemical Name: Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
• CAS No.: 94695-50-8
• Molecular Formula: C11H8F4O3
• Molecular Weight: 264.176
• Hs Code.: 29183000
• European Community (EC) Number: 700-167-6
• DSSTox Substance ID: DTXSID70344983
• Nikkaji Number: J340.036K
• Wikidata: Q72477278
• Mol file: 94695-50-8.mol

Synonyms:94695-50-8;Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate;Ethyl 2,3,4,5-tetrafluorobenzoylacetate;ethyl 3-(2,3,4,5-tetrafluorophenyl)-3-oxopropanoate;Ethyl (2,3,4,5-Tetrafluorobenzoyl)acetate;(2,3,4,5-Tetrafluorobenzoyl)acetic Acid Ethyl Ester;EC 700-167-6;2,3,4,5-Tetrafluorobenzoylacetic Acid Ethyl Ester;Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoate;MFCD00523020;ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propionate;2,3,4,5-tetrafluorobenzoylacetic acid, ethyl ester;ethyl 2,3,4,5-tetrafluoro-beta-oxobenzenepropanoate;SCHEMBL1185918;DTXSID70344983;3-oxo-3-(2,3,4,5-tetrafluoro-phenyl)-propionic acid ethyl ester;BCP13423;AKOS015838707;AC-7594;Ethyl (2345-Tetrafluorobenzoyl)acetate;AS-33243;SY057196;ethyl 2,3,4,5-tetrafluorobenzoyl-acetate;E0759;FT-0642281;EN300-1725192;ethyl alpha-(2,3,4,5-tetrafluorobenzoyl)acetate;ethyl-(2',3',4',5'-tetrafluorobenzoyl)-ethanoate;2-(2,3,4,5-tetrafluorobenzoyl)acetic acid, ethyl ester;Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate #;2,3,4,5-tetrafluoro-beta-oxobenzenepropanoic acid, ethyl ester;2,3,4,5-tetrafluorobeta-oxo-benzenepropanoic acid, ethyl ester;2,3,4,5-tetrafluoro-beta-oxo-benzenepropanoic acid, ethyl ester;2,3,4,5-tetrafluoro-beta-oxo-benzeneproprionic acid, ethyl ester;3-Oxo-3-(2,3,4,5-tetrafluorophenyl)propionic Acid Ethyl Ester;3-Oxo-3-(2,3,4,5-tetrafluorophenyl)propionic acid, ethyl ester

Chemical Property of Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

Chemical Property:

• Vapor Pressure: 0.00259mmHg at 25°C
• Melting Point: 41-44 °C
• Refractive Index: 1.456
• Boiling Point: 286.7 °C at 760 mmHg
• PKA: 10.51±0.50(Predicted)
• Flash Point: 123.3 °C
• PSA: 43.37000
• Density: 1.384 g/cm³
• LogP: 2.37890
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility.: DMSO, Methanol
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 264.04095676
• Heavy Atom Count: 18
• Complexity: 323

Purity/Quality:

99%min ^*data from raw suppliers

Ethyl 2- ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)C1=CC(=C(C(=C1F)F)F)F
• Uses: Ethyl 2,3,4,5-tetrafluorobenzoyl acetate is a fluorinated benzoylacetate used as a synthetic reagent in the preparation of antibacterial and potential antitumor agents. 2,3,4,5-Tetrafluorobenzoylacetic Acid Ethyl Ester is a fluorinated benzoylacetate used as a synthetic reagent in the preparation of antibacterial and potential antitumor agents.

Technology Process of Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

There total 14 articles about Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate 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: 98.0%

ethyl potassium malonate (6148-64-7) + 2,3,4,5-tetrafluorobenzoyl chloride (94695-48-4) → ethyl 3-(2,3,4,5-tetrafkuorophenyl)-3-oxopropanoate (94695-50-8)

Guidance literature:

ethyl potassium malonate; With triethylamine; magnesium chloride; In acetonitrile; at 10 - 15 ℃; for 2.5h;

2,3,4,5-tetrafluorobenzoyl chloride; With triethylamine; In acetonitrile; at 0 - 20 ℃; for 16h;

Reference yield: 91.0%

→ ethyl 3-(2,3,4,5-tetrafkuorophenyl)-3-oxopropanoate (94695-50-8)

Guidance literature:

Reference yield: 89.0%

hydrogen ethyl malonate (1071-46-1) + 2,3,4,5-tetrafluorobenzoyl chloride (94695-48-4) → ethyl 3-(2,3,4,5-tetrafkuorophenyl)-3-oxopropanoate (94695-50-8)

Guidance literature:

With n-butyllithium; biquinoline; In tetrahydrofuran; hexane; for 0.5h;

DOI:10.1021/jm00386a011

upstream raw materials:

hydrogen ethyl malonate

2,3,4,5-tetrafluorobenzoyl chloride

ethyl potassium malonate

diethyl (2,3,4,5-tetrafluorobenzoyl)malonate

Downstream raw materials:

ethyl 1-cyclopropyl-2-phenylthio-6,7,8-trifluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylate

ethyl α<(N,N-dimethylamino)methylene>-2,3,4,5-tetrafluoro-β-oxobenzenepropanoate

ethyl 2-(2,3,4,5-tetrafluorobenzoyl)-3-(1-hydroxyprop-2-ylamino)acrylate

ethyl 2-(ethoxymethylene)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propionate