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Benzenepropanoic acid, b-oxo-3-(trifluoromethyl)-, ethylester (1717-42-6)

Identification
Name:Benzenepropanoic acid, b-oxo-3-(trifluoromethyl)-, ethylester
Synonyms:Aceticacid, (a,a,a-trifluoro-m-toluoyl)-, ethyl ester (7CI,8CI);3-(3-Trifluoromethylphenyl)-3-oxo-propionic acid ethyl ester;Ethyl2-(3-trifluoromethylbenzoyl)acetate;Ethyl3-(3-trifluoromethylphenyl)-3-oxopropanoate;
CAS:1717-42-6
Molecular Formula: C12H11F3O3
Molecular Weight: 260.21
Molecular Structure: (C12H11F3O3) Aceticacid, (a,a,a-trifluoro-m-toluoyl)-, ethyl ester (7CI,8CI);3-(3-Trifluoromethylphenyl)-3-oxo-pr...
Properties
Flash Point: 111.9°C
Boiling Point: 267.2°Cat760mmHg
Density:1.267
Refractive index:n20/D 1.4850(lit.)
Specification:

The cas register number of Ethyl (3-trifluoromethylbenzoyl)acetate is 1717-42-6. It also can be called as Ethyl 3-[3-(trifluoromethyl)phenyl]-3-oxopropanoate and the Systematic name about this chemical is ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate. It belongs to the following product categories, such as C12 to C63, Carbonyl Compounds, Esters.

Physical properties about Ethyl (3-trifluoromethylbenzoyl)acetate are: (1)ACD/LogP: 2.93; (2)ACD/LogD (pH 5.5): 2.93; (3)ACD/LogD (pH 7.4): 2.92; (4)ACD/BCF (pH 5.5): 98.6; (5)ACD/BCF (pH 7.4): 98; (6)ACD/KOC (pH 5.5): 930.69; (7)ACD/KOC (pH 7.4): 925.02; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 43.37Å2; (11)Index of Refraction: 1.461; (12)Molar Refractivity: 56.93 cm3; (13)Molar Volume: 207.4 cm3; (14)Polarizability: 22.57x10-24cm3; (15)Surface Tension: 32 dyne/cm; (16)Enthalpy of Vaporization: 50.52 kJ/mol; (17)Boiling Point: 267.2 °C at 760 mmHg; (18)Vapour Pressure: 0.00829 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cccc(C(=O)CC(=O)OCC)c1
(2)InChI: InChI=1/C12H11F3O3/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3
(3)InChIKey: YCHPVUWFIZXXPI-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3
(5)Std. InChIKey: YCHPVUWFIZXXPI-UHFFFAOYSA-N

Flash Point: 111.9°C
Usage:Reactant for:• ;Preparation of pyrido[1,2-a]benzimidazoles as cytotoxic and antiplasmodial agent1• ;Preparation of diaryl-substituted pyrazoles as potent CCR2 receptor antagonists2• ;Acid-catalyzed addition/annulation reactions3• ;Cyclocondensation with diaminophenylpyrazole4
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