1,1-difluoro-3-phenylpropan-2-one

• ChemBase ID: 245818
• Molecular Formular: C9H8F2O
• Molecular Mass: 170.1560264
• Monoisotopic Mass: 170.05432132
• SMILES: C(=O)(C(F)F)Cc1ccccc1
• Canonical SMILES: FC(C(=O)Cc1ccccc1)F
• InChI: InChI=1S/C9H8F2O/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,9H,6H2
• InChIKey: CJPOIBCUEWKMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoro-3-phenylpropan-2-one
• IUPAC Traditional name: 1,1-difluoro-3-phenylpropan-2-one
• Synonyms: 1,1-difluoro-3-phenylpropan-2-one

Database IDs

• MDL Number: MFCD12827331
• PubChem SID: 164301728
• PubChem CID: 21731083

CALCULATED PROPERTIES

• Acid pKa: 11.528816
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3552933
• LogD (pH = 7.4): 2.3552613
• Log P: 2.3552935
• Molar Refractivity: 41.0555 cm^3
• Polarizability: 15.401504 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%