Ethyl (pentafluorobenzoyl)acetate

Base Information

• Chemical Name: Ethyl (pentafluorobenzoyl)acetate
• CAS No.: 3516-87-8
• Molecular Formula: C11H7F5O3
• Molecular Weight: 282.167
• Hs Code.: 2918300090
• European Community (EC) Number: 621-882-9
• DSSTox Substance ID: DTXSID90375077
• Wikidata: Q72476572
• Mol file: 3516-87-8.mol

Synonyms:Ethyl (pentafluorobenzoyl)acetate;3516-87-8;Ethyl 3-oxo-3-(perfluorophenyl)propanoate;3-oxo-3-pentafluorophenylpropionic acid ethyl ester;ethyl 3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate;ethyl pentafluorobenzoylacetate;ETHYL(PENTAFLUOROBENZOYL)ACETATE;ethyl 2,3,4,5,6-pentafluorobenzoylacetate;SCHEMBL1186761;DTXSID90375077;SFYYMUUQGSQVFT-UHFFFAOYSA-N;MFCD00192163;AKOS007930392;BS-42407;CS-0314860;FT-0634885;Ethyl 2,3,4 ,5, 6-pentafluorobenzoylacetate;F79419;A822623;J-019972;3-OXO-3-PENTAFLUOROPHENYL-PROPIONIC ACID ETHYL ESTER

Chemical Property of Ethyl (pentafluorobenzoyl)acetate

Chemical Property:

• Vapor Pressure: 0.00149mmHg at 25°C
• Refractive Index: n20/D 1.464(lit.)
• Boiling Point: 277.8 °C at 760 mmHg
• Flash Point: 118.1 °C
• PSA: 43.37000
• Density: 1.447 g/cm³
• LogP: 2.51800
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 282.03153489
• Heavy Atom Count: 19
• Complexity: 335

Purity/Quality:

98% ^*data from raw suppliers

Ethyl(Pentafluorobenzoyl)acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)C1=C(C(=C(C(=C1F)F)F)F)F

Technology Process of Ethyl (pentafluorobenzoyl)acetate

There total 4 articles about Ethyl (pentafluorobenzoyl)acetate 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: 97.0%

pentafluorobenzoylchloride (2251-50-5) + ethyl potassium malonate (6148-64-7) → ethyl 2,3,4,5,6-pentafluorobenzoylacetate (3516-87-8)

Guidance literature:

With triethylamine; magnesium chloride;

Reference yield:

hydrogen ethyl malonate (1071-46-1) + pentafluorobenzoylchloride (2251-50-5) → ethyl 2,3,4,5,6-pentafluorobenzoylacetate (3516-87-8)

Guidance literature:

hydrogen ethyl malonate; With n-butyllithium; In tetrahydrofuran; hexane; at 20 ℃; for 1h; Inert atmosphere;

pentafluorobenzoylchloride; In tetrahydrofuran; hexane; at -78 ℃; for 2h; Inert atmosphere;

DOI:10.1021/jm701271y

Reference yield:

Pentafluorobenzoic acid (602-94-8) → ethyl 2,3,4,5,6-pentafluorobenzoylacetate (3516-87-8)

Guidance literature:

With hydrogenchloride; n-butyllithium; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

upstream raw materials:

pentafluorobenzoylchloride

ethyl potassium malonate

Pentafluorobenzoic acid

hydrogen ethyl malonate

Downstream raw materials:

ethyl-2-ethoxymethylene-3-oxo-3-pentafluorophenylpropionate

ethyl 1-cyclopropyl-2-phenylthio-5,6,7,8-tetrafluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate

C₁₇H₁₈F₅NO₄

Refernces

• 1、 -. "QUINOLIN-4-ONE AND 4(1H)-CINNOLINONE COMPOUNDS AND METHODS OF USING SAME". . . Retrieved 2020/08/22.
• 2、 -. "Aminoquinolones as GSK-3 inhibitors". Page/Page column 75. . Retrieved 2008/06/13.