METHYL 4,4,4-TRIFLUOROACETOACETATE

The Butanoic acid,4,4,4-trifluoro-3-oxo-, methyl ester, with the CAS registry number 83643-84-9, has the systematic name of methyl 4,4,4-trifluoro-3-oxobutanoate. It belongs to the following product categories: Fluorinated Building Blocks; Fluorinating Reagents & Building Blocks for Fluorinated Biochemical Compounds; Synthetic Organic Chemistry. And the molecular formula of the chemical is C₅H₅F₃O₃.

The characteristics of Butanoic acid,4,4,4-trifluoro-3-oxo-, methyl ester are as followings: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.83; (5)ACD/BCF (pH 5.5): 17.35; (6)ACD/BCF (pH 7.4): 13.54; (7)ACD/KOC (pH 5.5): 268.13; (8)ACD/KOC (pH 7.4): 209.26; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.348; (14)Molar Refractivity: 27.47 cm³; (15)Molar Volume: 128 cm³; (16)Polarizability: 10.89×10^-24cm³; (17)Surface Tension: 24.3 dyne/cm; (18)Density: 1.328 g/cm³; (19)Flash Point: 25.1 °C; (20)Enthalpy of Vaporization: 35.57 kJ/mol; (21)Boiling Point: 117.4 °C at 760 mmHg; (22)Vapour Pressure: 17.4 mmHg at 25°C. 

Uses of Butanoic acid,4,4,4-trifluoro-3-oxo-, methyl ester: It can react with acetic acid anhydride to produce 4-oxo-2,6-bis-trifluoromethyl-4H-pyran-3-carboxylic acid methyl ester. This reaction will need reagent ZnCl₂. The reaction time is 3 hours with temperature of 100°C, and the yield is about 30%.

You should be cautious while dealing with this chemical. It is a kind of flammable chemical which irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)C(=O)CC(=O)OC
(2)InChI: InChI=1/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2H2,1H3
(3)InChIKey: LKMUBWWZTSZGGV-UHFFFAOYAN