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Name |
Ethyl (4-chlorobenzoyl)acetate |
EINECS | N/A |
CAS No. | 2881-63-2 | Density | 1.219 g/cm3 |
PSA | 43.37000 | LogP | 2.47590 |
Solubility | N/A | Melting Point |
38 °C(Solv: ethanol (64-17-5)) |
Formula | C11H11ClO3 | Boiling Point | 314.1 °C at 760 mmHg |
Molecular Weight | 226.66 | Flash Point | 128.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Aceticacid, (p-chlorobenzoyl)-, ethyl ester (7CI,8CI);3-(4-Chlorophenyl)-3-oxopropanoic acid ethyl ester;4-Chlorobenzoylacetic acidethyl ester;Ethyl (p-chlorobenzoyl) acetate;Ethyl 2-(4-chlorobenzoyl)acetate;Ethyl 3-(4-chlorophenyl)-3-oxopropanoate;Ethyl 3-(4-chlorophenyl)-3-oxopropionate;NSC 406743; |
Article Data | 66 |
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