ETHYL 2,4-DICHLORO-5-FLUOROBENZOYLACETATE

The Benzenepropanoic acid, 2, 4-dichloro-5-fluoro-b-oxo-, ethyl ester, with the CAS registry number of 86483-51-4, is also known as Ethyl 2, 4-dichloro-5-fluorobenzoylacetate and 3-(2, 4-Dichloro-5-fluoro-phenyl)-3-oxo-propionic acid ethyl ester. It belongs to the product category of Benzoic acid. This chemical's molecular formula is C₁₁H₉C_l2FO₃ and molecular weight is 279.09. What's more, its systematic name is called ethyl 3-(2, 4-dichloro-5-fluorophenyl)-3-oxopropanoate.

Physical properties about Benzenepropanoic acid, 2, 4-dichloro-5-fluoro-b-oxo-, ethyl ester are: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.15; (5)ACD/BCF (pH 5.5): 146.91; (6)ACD/BCF (pH 7.4): 146.35; (7)ACD/KOC (pH 5.5): 1238.14; (8)ACD/KOC (pH 7.4): 1233.42; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 61.73 cm³; (15)Molar Volume: 202 cm³; (16)Polarizability: 24.47×10^-24 cm³; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.381 g/cm³; (19)Flash Point: 127.6 °C; (20)Enthalpy of Vaporization: 57.2 kJ/mol; (21)Boiling Point: 329.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000177 mmHg at 25°.

Preparation: this chemical is prepared by reaction of Carbonic acid diethyl ester with 2, 4-Dichloro-5-fluoroacetophenone. The reaction needs reagent NaH. The reaction time is 1.5 hours with reaction temperature of 80. The yield is about 80%.

Uses: it is used to produce other chemicals. For example, it is used to produce Ethyl 2-diazo-3-(2, 4-dichloro-5-fluorophenyl)-3-oxopropionate.

This reaction needs reagents p-Toluenesulfonyl azide and Triethylamine. Meanwhile, it needs solvent Acetonitrile. This reaction needs two steps, the conditions are 1.) 10 ℃, 15 min; 2.) room temp., 2 h. The yield is about 93%.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. In addition, this chemical is highly flammable, it may catch fire in contact with an ignition source.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(C(=O)CC(=O)OCC)c(Cl)cc1Cl
(2) InChI: InChI=1/C11H9Cl2FO3/c1-2-17-11(16)5-10(15)6-3-9(14)8(13)4-7(6)12/h3-4H,2,5H2,1H3
(3) InChIKey: POKPUCWXUHWGMX-UHFFFAOYAW