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252955-06-9

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Basic Information
CAS No.: 252955-06-9
Name: ETHYL 3-OXO-3-(4-(TRIFLUOROMETHOXY)PHENYL)PROPANOATE
Article Data: 4
Molecular Structure:
Molecular Structure of 252955-06-9 (ETHYL 3-OXO-3-(4-(TRIFLUOROMETHOXY)PHENYL)PROPANOATE)
Formula: C12H11F3O4
Molecular Weight: 276.21
Synonyms: ETHYL 3-[4-(TRIFLUOROMETHOXY)-PHENYL]-3-OXOPROPANOATE;ETHYL 3-OXO-3-(4-(TRIFLUOROMETHOXY)PHENYL)PROPANOATE
Density: 1.289 g/cm3
Boiling Point: 296.687 °C at 760 mmHg
Flash Point: 129.035 °C
PSA: 52.60000
LogP: 2.72110
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Specification

The Benzenepropanoic acid, β-oxo-4-(trifluoromethoxy)-, ethylester is an organic compound with the formula C12H11F3O4. The systematic name of this chemical is ethyl 3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate. With the CAS registry number 252955-06-9, it is also named as 2,2,2-Trifluoroethylmethanesulphonate.

Physical properties about Benzenepropanoic acid, β-oxo-4-(trifluoromethoxy)-, ethylester are: (1)ACD/LogP: 3.09; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 108; (5)ACD/BCF (pH 7.4): 107; (6)ACD/KOC (pH 5.5): 997; (7)ACD/KOC (pH 7.4): 987; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.463; (12)Molar Refractivity: 59.09 cm3; (13)Molar Volume: 214.36 cm3; (14)Polarizability: 23.425×10-24cm3; (15)Surface Tension: 33.792 dyne/cm; (16)Density: 1.289 g/cm3; (17)Flash Point: 129.035 °C; (18)Enthalpy of Vaporization: 53.648 kJ/mol; (19)Boiling Point: 296.687 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1ccc(cc1)C(=O)CC(=O)OCC
(2)InChI: InChI=1/C12H11F3O4/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)19-12(13,14)15/h3-6H,2,7H2,1H3
(3)InChIKey: OZDBXRIZLMRCIX-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C12H11F3O4/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)19-12(13,14)15/h3-6H,2,7H2,1H3
(5)Std. InChIKey: OZDBXRIZLMRCIX-UHFFFAOYSA-N