1-(2-fluorophenyl)butane-1,3-dione

• ChemBase ID: 244349
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C(=O)(c1c(F)cccc1)CC(=O)C
• Canonical SMILES: CC(=O)CC(=O)c1ccccc1F
• InChI: InChI=1S/C10H9FO2/c1-7(12)6-10(13)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3
• InChIKey: QAATXOWVMCBFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)butane-1,3-dione
• IUPAC Traditional name: 1-(2-fluorophenyl)butane-1,3-dione
• Synonyms: 1-(2-fluorophenyl)butane-1,3-dione

Database IDs

• MDL Number: MFCD07772930
• PubChem SID: 164300259
• PubChem CID: 15169784

CALCULATED PROPERTIES

• Acid pKa: 8.032609
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8941779
• LogD (pH = 7.4): 1.8045456
• Log P: 1.8954493
• Molar Refractivity: 46.5724 cm^3
• Polarizability: 17.515802 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%