1-(4-fluorophenyl)butane-1,3-dione

• ChemBase ID: 231822
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C(=O)(CC(=O)C)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)CC(=O)C
• InChI: InChI=1S/C10H9FO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
• InChIKey: GEFZIAWNHFKQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)butane-1,3-dione
• IUPAC Traditional name: 1-(4-fluorophenyl)butane-1,3-dione
• Synonyms: 1-(4-Fluoro-phenyl)-butane-1,3-dione

Database IDs

• CAS Number: 29681-98-9
• MDL Number: MFCD00463139
• PubChem SID: 164287732
• PubChem CID: 432655

CALCULATED PROPERTIES

• Acid pKa: 8.784252
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8952237
• LogD (pH = 7.4): 1.8778931
• Log P: 1.8954493
• Molar Refractivity: 46.5724 cm^3
• Polarizability: 17.513714 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%