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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
  • EINECSN/A
  • CAS No. 212755-77-6
  • Density1.289 g/cm3
  • PSA43.37000
  • LogP2.45120
  • SolubilityN/A
  • Melting Point98-10°C
  • FormulaC11H9F3O3
  • Boiling Point271.6 °C at 760 mmHg
  • Molecular Weight246.186
  • Flash Point114.5 °C
  • Transport InformationN/A
  • AppearanceWhite to light yellow crystal powder
  • Safety24/25-25-24
  • Risk Codes36/37/38
  • Molecular Structure
    Molecular Structure of 212755-77-6 (METHYL 2-TRIFLUOROMETHYLBENZOYLACETATE)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi

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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