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CAS No.: | 221122-22-1 |
---|---|
Name: | 4-(3-Chloro-phenyl)-3-oxo-butyric acid ethyl ester |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C12H13ClO3 |
Molecular Weight: | 240.68 |
Synonyms: | Ethyl 4-(3-chlorophenyl)-3-oxobutanoate; |
Density: | 1.198 g/cm3 |
Boiling Point: | 320.591 °C at 760 mmHg |
Flash Point: | 125.989 °C |
PSA: | 43.37000 |
LogP: | 2.40480 |
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The 4-(3-Chloro-phenyl)-3-oxo-butyric acid ethyl ester, with the CAS registry number 221122-22-1, belongs to the product categoriy of Pharmacetical. This chemical's molecular formula is C12H13ClO3 and molecular weight is 240.68. What's more, its systematic name is Ethyl 4-(3-chlorophenyl)-3-oxobutanoate.
Physical properties about 4-(3-Chloro-phenyl)-3-oxo-butyric acid ethyl ester are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 121; (6)ACD/BCF (pH 7.4): 121; (7)ACD/KOC (pH 5.5): 1081; (8)ACD/KOC (pH 7.4): 1079; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 61.033 cm3; (15)Molar Volume: 200.83 cm3; (16)Polarizability: 24.195×10-24 cm3; (17)Surface Tension: 41.157 dyne/cm; (18)Density: 1.198 g/cm3; (19)Flash Point: 125.989 °C; (20)Enthalpy of Vaporization: 56.228 kJ/mol; (21)Boiling Point: 320.591 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(ccc1)CC(=O)CC(=O)OCC
(2) InChI: InChI=1/C12H13ClO3/c1-2-16-12(15)8-11(14)7-9-4-3-5-10(13)6-9/h3-6H,2,7-8H2,1H3
(3) InChIKey: FWNXDGGKZYXZFO-UHFFFAOYAL