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Methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

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Name

Methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

EINECS N/A
CAS No. 212755-77-6 Density 1.289 g/cm3
PSA 43.37000 LogP 2.45120
Solubility N/A Melting Point 98-10°C
Formula C11H9F3O3 Boiling Point 271.6 °C at 760 mmHg
Molecular Weight 246.186 Flash Point 114.5 °C
Transport Information N/A Appearance White to light yellow crystal powder
Safety 24/25-25-24 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 212755-77-6 (METHYL 2-TRIFLUOROMETHYLBENZOYLACETATE) Hazard Symbols IrritantXi
Synonyms

Benzenepropanoic acid, β-oxo-2-(trifluoromethyl)-, methyl ester;

 

Methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate Specification

This product is an organic compound with the formula C11H9F3O3. The IUPAC name of this chemical is Methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate. With the CAS registry number 212755-77-6, it is also named as Benzenepropanoic acid, β-oxo-2-(trifluoromethyl)-, methyl ester. In addition, the molecular weight is 246.18. Besides, it belongs to the product category of Benzoic Acid. When you are using this chemical, you should keep it in mind that this chemical is irritating to eyes, respiratory system and skin. What's more, it may cause inflammation to the skin or other mucous membranes. 

Physical properties about Methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate are: (1)ACD/LogP: 2.31; (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: 20.73×10-24 cm3; (11)Surface Tension: 31.9 dyne/cm; (12)Density: 1.289 g/cm3; (13)Flash Point: 114.5 °C; (14)Enthalpy of Vaporization: 50.99 kJ/mol; (15)Boiling Point: 271.6 °C at 760 mmHg; (16)Vapour Pressure: 0.00638 mmHg at 25 °C.

You can still convert the following data into molecular structure:
(1) SMILES: FC(F)(F)c1ccccc1C(=O)CC(=O)OC
(2) InChI: InChI=1/C11H9F3O3/c1-17-10(16)6-9(15)7-4-2-3-5-8(7)11(12,13)14/h2-5H,6H2,1H3
(3) InChIKey: CPAGQMQGVDEFOB-UHFFFAOYAO

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