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

• ChemBase ID: 94464
• Molecular Formular: C12H11F3O3
• Molecular Mass: 260.2091496
• Monoisotopic Mass: 260.06602887
• SMILES: O=C(c1c(cccc1)C(F)(F)F)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1C(F)(F)F
• 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
• InChIKey: KMPAHDWULITWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
• Synonyms: Ethyl 3-oxo-3-(2-trifluoromethylphenyl)propanoate; Ethyl (2-trifluoromethylbenzoyl)acetate; Ethyl 3-[2-(trifluoromethyl)phenyl]-3-oxopropanoate; (2-三氟甲基苯甲酰)乙酸乙酯

Database IDs

• CAS Number: 89424-17-9
• MDL Number: MFCD03424820
• PubChem SID: 162081118; 24879797
• PubChem CID: 2760280

CALCULATED PROPERTIES

• Acid pKa: 10.551715
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8036685
• LogD (pH = 7.4): 2.8033664
• Log P: 2.8036723
• Molar Refractivity: 58.2963 cm^3
• Polarizability: 21.609219 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 237-238 °C(lit.)
• Density: 1.258 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4875(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Linear Formula: CF3C6H4COCH2CO2C2H5

DETAILS

Sigma Aldrich - 559113

Packaging
1, 5 g in glass bottle