Ethyl 2,4,5-trifluorobenzoylacetate

Base Information

• Chemical Name: Ethyl 2,4,5-trifluorobenzoylacetate
• CAS No.: 98349-24-7
• Molecular Formula: C11H9F3O3
• Molecular Weight: 246.186
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID60374557
• Nikkaji Number: J752.060C
• Wikidata: Q72477532
• Mol file: 98349-24-7.mol

Synonyms:Ethyl 2,4,5-trifluorobenzoylacetate;98349-24-7;ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate;3-oxo-3-(2,4,5-trifluoro-phenyl)-propionic acid ethyl ester;ethyl2,4,5-trifluorobenzoylacetate;ethyl-2,4,5-trifluorobenzoylacetate;MFCD00792431;ethyl 3-(2,4,5-trifluorophenyl)-3-oxopropanoate;Ethyl (2,4,5-trifluorobenzoyl)acetate;SCHEMBL670736;1,3-Difluoro-2-vinyl-benzene;3-oxo-3-(2,4,5-trifluorophenyl)propionic acid ethyl ester;DTXSID60374557;OTCJYVJORKMTHX-UHFFFAOYSA-N;BCP12385;ethyl 2,4,5-trifluoro-benzoylacetate;ethyl 2,4,5-trifluorobenzoyl acetate;AKOS015853241;AC-9843;PS-7522;SB40349;SY019182;CS-0033524;E1425;FT-0642366;A22168;Ethyl 2,4,5-Trifluoro-beta-oxobenzenepropanoate;2-(2,4,5-Trifluorobenzoyl)acetic acid ethyl ester;J-520896;Ethyl 2 pound not4 pound not5-trifluorobenzoylacetate;2,4,5-trifluoro-beta-oxobenzenepropanoic acid, ethyl ester;2,4,5-trifluoro-beta-oxo-benzenepropanoic acid, ethyl ester;Benzenepropanoic acid, 2,4,5-trifluoro-beta-oxo-, ethyl ester

Chemical Property of Ethyl 2,4,5-trifluorobenzoylacetate

Chemical Property:

• Appearance/Colour: off-white crystall powder
• Vapor Pressure: 0.00322mmHg at 25°C
• Melting Point: 66-68°C
• Refractive Index: 1.468
• Boiling Point: 283.1 °C at 760 mmHg
• PKA: 10.26±0.50(Predicted)
• Flash Point: 121.2 °C
• PSA: 43.37000
• Density: 1.319 g/cm³
• LogP: 2.23980
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: soluble in Toluene
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 246.05037863
• Heavy Atom Count: 17
• Complexity: 296

Purity/Quality:

99% ^*data from raw suppliers

Ethyl2,4,5-Trifluoro-β-oxobenzenepropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C; Xi; T
• Hazard Codes: C,Xi,T
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)C1=CC(=C(C=C1F)F)F
• Uses: Ethyl 2,4,5-Trifluoro-β-oxobenzenepropanoate can be used to prepare aminopyrrolidinyl)quinolinecarboxylates with antitumor activities.

Technology Process of Ethyl 2,4,5-trifluorobenzoylacetate

There total 19 articles about Ethyl 2,4,5-trifluorobenzoylacetate 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: 100.0%

hydrogen ethyl malonate (1071-46-1) + 2,4,5-trifluorobenzoyl chloride (88419-56-1) → ethyl 2,4,5-trifluorobenzoylacetate (98349-24-7)

Guidance literature:

hydrogen ethyl malonate; With n-butyllithium; triphenylmethane; In tetrahydrofuran;

2,4,5-trifluorobenzoyl chloride; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1021/jm990015b

Reference yield: 94.0%

2,4,5-trifluorobenzoyl chloride (88419-56-1) + ethyl potassium malonate (6148-64-7) → ethyl 2,4,5-trifluorobenzoylacetate (98349-24-7)

Guidance literature:

ethyl potassium malonate; With triethylamine; magnesium chloride; In acetonitrile; at 20 ℃; for 2.5h;

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

DOI:10.1055/s-1999-3614

Reference yield: 90.0%

diethylmalonate potassium salt + 2,4,5-trifluorobenzoyl chloride (88419-56-1) → ethyl 2,4,5-trifluorobenzoylacetate (98349-24-7)

Guidance literature:

diethylmalonate potassium salt; With triethylamine; magnesium chloride; In acetonitrile; at 20 - 25 ℃; for 2.5h;

2,4,5-trifluorobenzoyl chloride; With triethylamine; In acetonitrile; at 20 ℃; for 18h;

DOI:10.1021/jm0497895

upstream raw materials:

hydrogen ethyl malonate

2,4,5-trifluorobenzoyl chloride

(2,4,5-trifluorobenzoyl)propanedioic acid, diethyl ester

propanedioic acid monoethyl ester dilithium salt

Downstream raw materials:

Ethyl 3-p-fluorophenylamino-3-methylthio-2-(2,4,5-trifluoro)benzoylacrylate

(Z)-3-Phenylamino-2-(2,4,5-trifluoro-benzoyl)-acrylic acid ethyl ester

ethyl 3-(4-fuoroanilino)-2-(2,4,5-trifuorobenzoyl)acrylate

ciprofloxacin

Refernces

• 1、 -. "Preparation method and purification method of 2, 4, 5-trifluorobenzoyl ethyl acetate". Paragraph 0058-0091. . Retrieved 2021/01/15.
• 2、 -. "9-(HETEROARYL)-ISOTHIAZOLO[5,4-B]QUINOLINE-3,4-DIONES AND RELATED COMPOUNDS AS ANTI-INFECTIVE AGENTS". Page/Page column 45-46. . Retrieved 2010/11/30.