1,1-difluoro-4-phenylbutan-2-one

• ChemBase ID: 247160
• Molecular Formular: C10H10F2O
• Molecular Mass: 184.1826064
• Monoisotopic Mass: 184.06997138
• SMILES: C(=O)(C(F)F)CCc1ccccc1
• Canonical SMILES: FC(C(=O)CCc1ccccc1)F
• InChI: InChI=1S/C10H10F2O/c11-10(12)9(13)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2
• InChIKey: BHMNKCWIONOLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoro-4-phenylbutan-2-one
• IUPAC Traditional name: 1,1-difluoro-4-phenylbutan-2-one
• Synonyms: 1,1-difluoro-4-phenylbutan-2-one

Database IDs

• PubChem SID: 164303070
• PubChem CID: 71758157

CALCULATED PROPERTIES

• Acid pKa: 13.798918
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7998621
• LogD (pH = 7.4): 2.7998621
• Log P: 2.7998621
• Molar Refractivity: 45.6565 cm^3
• Polarizability: 17.221188 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%