Product Name

  • Name

    3-OXO-3-(2-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID ETHYL ESTER

  • EINECS
  • CAS No. 89424-17-9
  • Article Data1
  • CAS DataBase
  • Density 1.254g/cm3
  • Solubility
  • Melting Point
  • Formula C12H11F3O3
  • Boiling Point 288.8 °C at 760 mmHg
  • Molecular Weight 260.21
  • Flash Point 124.5 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 89424-17-9 (3-OXO-3-(2-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID ETHYL ESTER)
  • Hazard Symbols
  • Synonyms ETHYL (2-TRIFLUOROMETHYLBENZOYL)ACETATE;ETHYL 3-(2-TRIFLUOROMETHYL-PHENYL)-3-OXOPROPANOATE;3-OXO-3-(2-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID ETHYL ESTER
  • PSA 43.37000
  • LogP 2.84130

Benzenepropanoic acid, b-oxo-2-(trifluoromethyl)-, ethylester Specification

The Benzenepropanoic acid, b-oxo-2-(trifluoromethyl)-, ethylester, with CAS registry number 89424-17-9, belongs to the following product categories: (1)C12 to C63; (2)Carbonyl Compounds; (3)Esters. It has the systematic name of ethyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate. And the chemical formula of this chemical is C12H11F3O3.

Physical properties of Benzenepropanoic acid, b-oxo-2-(trifluoromethyl)-, ethylester: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 85.12; (6)ACD/BCF (pH 7.4): 84.52; (7)ACD/KOC (pH 5.5): 837.73; (8)ACD/KOC (pH 7.4): 831.9; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 56.93 cm3; (15)Molar Volume: 207.4 cm3; (16)Polarizability: 22.57×10-24cm3; (17)Surface Tension: 32 dyne/cm; (18)Enthalpy of Vaporization: 52.81 kJ/mol; (19)Vapour Pressure: 0.00228 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccccc1C(=O)CC(=O)OCC
(2)InChI: InChI=1/C12H11F3O3/c1-2-18-11(17)7-10(16)8-5-3-4-6-9(8)12(13,14)15/h3-6H,2,7H2,1H3
(3)InChIKey: KMPAHDWULITWIH-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-5-3-4-6-9(8)12(13,14)15/h3-6H,2,7H2,1H3
(5)Std. InChIKey: KMPAHDWULITWIH-UHFFFAOYSA-N

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