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Methyl 4,4,4-trifluoroacetoacetate

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Name

Methyl 4,4,4-trifluoroacetoacetate

EINECS N/A
CAS No. 83643-84-9 Density 1.328 g/cm3
PSA 43.37000 LogP 0.68090
Solubility N/A Melting Point 19 °C
Formula C5H5F3O3 Boiling Point 117.4 °C at 760 mmHg
Molecular Weight 170.088 Flash Point 25.1 °C
Transport Information UN 3272 3/PG 3 Appearance N/A
Safety 26-36 Risk Codes 10-36/37/38
Molecular Structure Molecular Structure of 83643-84-9 (METHYL 4,4,4-TRIFLUOROACETOACETATE) Hazard Symbols IrritantXi; FlammableF
Synonyms

Methyl4,4,4-trifluoro-3-oxobutanoate;Methyl 4,4,4-trifluoroacetoacetate;methyl 4,4,4-trifluoro-3-oxobutanoate;butanoic acid, 4,4,4-trifluoro-3-oxo-, methyl ester;

Article Data 2

Methyl 4,4,4-trifluoroacetoacetate Specification

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

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