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CAS No.: | 169544-41-6 |
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Name: | ETHYL 4-(4-CHLOROPHENYL)-3-METHYL-2,4-DIOXO-BUTYRATE |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C13H13ClO4 |
Molecular Weight: | 268.697 |
Synonyms: | 2,4-Dioxo-3-methyl-4-(4-chlorophenyl)butanoicacid ethyl ester;4-(4-Chlorophenyl)-3-methyl-2,4-dioxobutanoic acid ethylester;Ethyl 2-oxo-3-(4-chlorobenzoyl)butyrate; |
Density: | 1.241g/cm3 |
Boiling Point: | 397.6 °C at 760 mmHg |
Flash Point: | 161.4 °C |
PSA: | 60.44000 |
LogP: | 2.29100 |
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The Benzenebutanoic acid,4-chloro-b-methyl-a,g-dioxo-, ethyl ester, with CAS registry number 169544-41-6, belongs to the following product category: Pharmacetical. It has the systematic name of ethyl 4-(4-chlorophenyl)-3-methyl-2,4-dioxobutanoate. And the chemical formula of this chemical is C13H13ClO4.
Physical properties of Benzenebutanoic acid,4-chloro-b-methyl-a,g-dioxo-, ethyl ester: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 49.45; (6)ACD/BCF (pH 7.4): 10.78; (7)ACD/KOC (pH 5.5): 560.31; (8)ACD/KOC (pH 7.4): 122.19; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 60.44 Å2; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 66.1 cm3; (15)Molar Volume: 216.4 cm3; (16)Polarizability: 26.2×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.241 g/cm3; (19)Flash Point: 161.4 °C; (20)Enthalpy of Vaporization: 64.81 kJ/mol; (21)Boiling Point: 397.6 °C at 760 mmHg; (22)Vapour Pressure: 1.56E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(Cl)cc1)C(C(=O)C(=O)OCC)C
(2)InChI: InChI=1/C13H13ClO4/c1-3-18-13(17)12(16)8(2)11(15)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
(3)InChIKey: CWGPJEWLCBNHJQ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C13H13ClO4/c1-3-18-13(17)12(16)8(2)11(15)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
(5)Std. InChIKey: CWGPJEWLCBNHJQ-UHFFFAOYSA-N