4-[4-(difluoromethoxy)phenyl]butan-2-one

• ChemBase ID: 231304
• Molecular Formular: C11H12F2O2
• Molecular Mass: 214.2085864
• Monoisotopic Mass: 214.08053606
• SMILES: C(Oc1ccc(CCC(=O)C)cc1)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CCC(=O)C)F
• InChI: InChI=1S/C11H12F2O2/c1-8(14)2-3-9-4-6-10(7-5-9)15-11(12)13/h4-7,11H,2-3H2,1H3
• InChIKey: ABLIXIYSRZALED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(difluoromethoxy)phenyl]butan-2-one
• IUPAC Traditional name: 4-[4-(difluoromethoxy)phenyl]butan-2-one
• Synonyms: 4-(4-Difluoromethoxy-phenyl)-butan-2-one

Database IDs

• MDL Number: MFCD03980990
• PubChem SID: 164287214
• PubChem CID: 2363710

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1542752
• LogD (pH = 7.4): 3.1542752
• Log P: 3.1542752
• Molar Refractivity: 51.9898 cm^3
• Polarizability: 19.778887 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.254

Product Information

• Purity: 95%