ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate

• ChemBase ID: 293417
• Molecular Formular: C12H11F3O4
• Molecular Mass: 276.2085496
• Monoisotopic Mass: 276.06094349
• SMILES: O=C(OCC)CC(=O)c1cc(F)c(F)c(OC)c1F
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(F)c(c(c1F)OC)F
• InChI: InChI=1S/C12H11F3O4/c1-3-19-9(17)5-8(16)6-4-7(13)11(15)12(18-2)10(6)14/h4H,3,5H2,1-2H3
• InChIKey: WTKWXCRLEWADRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate
• Synonyms: Ethyl 3-oxo-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoate; 3-Oxo-3-(2,4,5-trifluoro-3-methoxy-phenyl)-propionic acid ethyl ester

Database IDs

• CAS Number: 112811-68-4
• MDL Number: MFCD06658447
• PubChem SID: 180678948
• PubChem CID: 10588473

CALCULATED PROPERTIES

• Acid pKa: 9.050341
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1961362
• LogD (pH = 7.4): 2.1866612
• Log P: 2.1962583
• Molar Refractivity: 59.435 cm^3
• Polarizability: 22.297773 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%