4-(4-fluorophenyl)butan-2-one

• ChemBase ID: 261684
• Molecular Formular: C10H11FO
• Molecular Mass: 166.1921432
• Monoisotopic Mass: 166.07939319
• SMILES: O=C(CCc1ccc(F)cc1)C
• Canonical SMILES: CC(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C10H11FO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,2-3H2,1H3
• InChIKey: WDALXIHTFDUFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)butan-2-one
• IUPAC Traditional name: 4-(4-fluorophenyl)butan-2-one
• Synonyms: 4-(4-fluorophenyl)butan-2-one

Database IDs

• MDL Number: MFCD09891020
• PubChem SID: 164317594
• PubChem CID: 12814692

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5278902
• LogD (pH = 7.4): 2.5278902
• Log P: 2.5278902
• Molar Refractivity: 45.7341 cm^3
• Polarizability: 17.420216 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.032

Product Information

• Purity: 95%