ethyl 3-oxo-3-(pentafluorophenyl)propanoate

• ChemBase ID: 11926
• Molecular Formular: C11H7F5O3
• Molecular Mass: 282.163496
• Monoisotopic Mass: 282.03153518
• SMILES: C(=O)(CC(=O)OCC)c1c(F)c(F)c(c(c1F)F)F
• Canonical SMILES: CCOC(=O)CC(=O)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H7F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h2-3H2,1H3
• InChIKey: SFYYMUUQGSQVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(pentafluorophenyl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(pentafluorophenyl)propanoate
• Synonyms: Ethyl (pentafluorobenzoyl)acetate; Ethyl (pentafluorobenzoyl)acetate 98%

Database IDs

• CAS Number: 3516-87-8
• MDL Number: MFCD00192163
• PubChem SID: 160975233
• PubChem CID: 2760255

CALCULATED PROPERTIES

• Acid pKa: 5.428784
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.301572
• LogD (pH = 7.4): 0.689319
• Log P: 2.6393335
• Molar Refractivity: 53.4046 cm^3
• Polarizability: 19.573898 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104°C/4mm
• Flash Point: 41°C
• Density: 1.43; 1.430
• Refractive Index: 1.4640

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%