3-(4-CHLORO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER

The 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester, with the CAS registry number 2881-63-2, is also known as Ethyl (4-chlorobenzoyl)acetate. It belongs to the product categories of C10 to C11; Carbonyl Compounds; Esters. This chemical's molecular formula is C₁₁H₁₁ClO₃ and molecular weight is 226.66. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 3-(4-chlorophenyl)-3-oxopropanoate.

Physical properties about 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.54; (6)ACD/BCF (pH 7.4): 51.19; (7)ACD/KOC (pH 5.5): 585.01; (8)ACD/KOC (pH 7.4): 581.04; (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: 56.84 cm³; (15)Molar Volume: 185.9 cm³; (16)Surface Tension: 41.6 dyne/cm; (17) Density: 1.219 g/cm³; (18)Flash Point: 128.2 °C; (19)Enthalpy of Vaporization: 55.52 kJ/mol; (20)Boiling Point: 314.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000476 mmHg at 25 °C.

Preparation of 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester: this chemical can be prepared by 1-(4-Chloro-phenyl)-ethanone with Carbonic acid diethyl ester. This reaction needs reagent sodium hydride and solvent diethyl ether at temperature of 35-40 °C. The yield is 82 %.

Uses of 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester: it is used to produce other chemicals. For example, it can produce 3-(4-Chloro-phenyl)-2H-isoxazol-5-one. The reaction occurs with reagent NH₂OH*HCl and ethanol.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(Cl)cc1)CC(=O)OCC
(2) InChI: InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
(3) InChIKey: DGCZHKABHPDNCC-UHFFFAOYSA-N