Ethyl 4,4,4-trifluoroacetoacetate

Details:

1. Introduction of Ethyl 4,4,4-trifluoroacetoacetate (CAS No. 372-31-6)

Our Ethyl 4,4,4-trifluoroacetoacetate product is one kind of colorless transparent liquid, with the solubility of 10 g/L (20 °C) in water.Its package is 250kg/barrel, and its transport information is UN 3272 3/PG 3. Ethyl 4,4,4-trifluoroacetoacetate is used as intermediate for agro chemicals and pharmaceuticals (mefloquine).

For being stable under recommended storage conditions, Ethyl 4,4,4-trifluoroacetoacetate should be avoided away from heat, flames and sparks. And this chemical is incompatible with Oxidizing agents, Strong acids, Strong bases, Strong reducing agents. Besides, its hazardous decomposition products formed under fire conditions are including Carbon oxides, Hydrogen fluoride. This chemical belongs to the Product Categories which include Pharmaceutical Intermediates; Aliphatics; Esters; Organic Fluorides; Fluorochemicals; Fluorinated Building Blocks; Fluorinating Reagents & Building Blocks for Fluorinated Biochemical Compounds; Synthetic Organic Chemistry.

2. Properties of Ethyl 4,4,4-trifluoroacetoacetate (CAS No. 372-31-6)

Physical properties of Ethyl 4,4,4-trifluoroacetoacetate are as below (1)ACD/LogP: 1.128; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): 0.97; (5)ACD/BCF (pH 5.5): 4.22; (6)ACD/BCF (pH 7.4): 2.95; (7)ACD/KOC (pH 5.5): 97.39; (8)ACD/KOC (pH 7.4): 68.19; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37; (13)Index of Refraction: 1.363; (14)Molar Refractivity: 32.108 cm³; (15)Molar Volume: 144.569 cm³; (16)Polarizability: 12.728×10^-24cm³; (17)Surface Tension: 25.3129997253418 dyne/cm; (18)Density: 1.274 g/cm³; (19)Flash Point: 28.889 °C; (20)Enthalpy of Vaporization: 36.718 kJ/mol; (21)Boiling Point: 129.499 °C at 760 mmHg; (22)Vapour Pressure: 10.1350002288818 mmHg at 25°C.

3. Structure Descriptors of Ethyl 4,4,4-trifluoroacetoacetate (CAS No. 372-31-6)

You could convert the following datas into the molecular structure:
(1). InChI: InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
(2). InChIKey: InChIKey=OCJKUQIPRNZDTK-UHFFFAOYSA-N
(3). Smiles: O=C(OCC)CC(=O)C(F)(F)F

4. Synthesis of Ethyl 4,4,4-trifluoroacetoacetate (CAS No. 372-31-6)

Acetic acid ethyl ester could react with trifluoroacetic acid ethyl ester to produce Ethyl 4,4,4-trifluoroacetoacetate. And this reaction could happen with the reagent of sodium ethylate.



5. Use of Ethyl 4,4,4-trifluoroacetoacetate (CAS No. 372-31-6)

Ethyl 4,4,4-trifluoroacetoacetate could react with 4-methyl-phenol to produce 6-methyl-4-trifluoromethyl-coumarin. And this reaction could happen with the reagent, with the reaction time of 48 hour(s). Its yield is 66%, with other condition of ambient temperature.