3-[4-(difluoromethoxy)phenyl]-3-oxopropanenitrile

• ChemBase ID: 247461
• Molecular Formular: C10H7F2NO2
• Molecular Mass: 211.1648864
• Monoisotopic Mass: 211.04448491
• SMILES: N#CCC(=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)CC#N)F
• InChI: InChI=1S/C10H7F2NO2/c11-10(12)15-8-3-1-7(2-4-8)9(14)5-6-13/h1-4,10H,5H2
• InChIKey: JDPFZHZAERTCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(difluoromethoxy)phenyl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(difluoromethoxy)phenyl]-3-oxopropanenitrile
• Synonyms: 3-[4-(difluoromethoxy)phenyl]-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD09936058
• PubChem SID: 164303371
• PubChem CID: 24697313

CALCULATED PROPERTIES

• Acid pKa: 8.86279
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2499695
• LogD (pH = 7.4): 2.2354617
• Log P: 2.2501576
• Molar Refractivity: 48.2563 cm^3
• Polarizability: 17.873318 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%