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methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate

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Name

methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate

EINECS N/A
CAS No. 93618-66-7 Density 1.289 g/cm3
PSA 43.37000 LogP 2.45120
Solubility N/A Melting Point 94-96°C
Formula C11H9F3O3 Boiling Point 248.7 °C at 760 mmHg
Molecular Weight 246.186 Flash Point 101.2 °C
Transport Information N/A Appearance White to light yellow crystal powder
Safety 24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 93618-66-7 (METHYL 3-(TRIFLUOROMETHYL)BENZOYLACETATE) Hazard Symbols IrritantXi
Synonyms

Methyl 3-trifluoromethylbenzoylacetate;Methyl 3-(trifluoromethyl)benzoylacetate;Benzenepropanoic acid, β-oxo-3-(trifluoromethyl)-, methyl ester;

Article Data 6

methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate Specification

The methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate, with the CAS registry number 93618-66-7, is also called Benzenepropanoic acid, β-oxo-3-(trifluoromethyl)-, methyl ester. It is a kind of white to light yellow crystal powder, and belongs to the product category of Benzoic acid. And the molecular formula of the chemical is C11H9F3O3.

The characteristics of methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate are as followings: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.459; (8)Molar Refractivity: 52.3 cm3; (9)Molar Volume: 190.9 cm3; (10)Polarizability: 20.73×10-24cm3; (11)Surface Tension: 31.9 dyne/cm; (12)Density: 1.289 g/cm3; (13)Flash Point: 101.2 °C; (14)Enthalpy of Vaporization: 48.59 kJ/mol; (15)Boiling Point: 248.7 °C at 760 mmHg; (16)Vapour Pressure: 0.0239 mmHg at 25°C.

This chemical irritates to eyes, respiratory system and skin. Therefore, you had better avoid contact with skin and eyes while dealing with it.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1cccc(C(=O)CC(=O)OC)c1
(2)InChI: InChI=1/C11H9F3O3/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3
(3)InChIKey: RPRMYRPHNDGZOY-UHFFFAOYAU

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