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

• ChemBase ID: 246434
• Molecular Formular: C10H7F2NO2
• Molecular Mass: 211.1648864
• Monoisotopic Mass: 211.04448491
• SMILES: N#CCC(=O)c1cc(OC(F)F)ccc1
• Canonical SMILES: N#CCC(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C10H7F2NO2/c11-10(12)15-8-3-1-2-7(6-8)9(14)4-5-13/h1-3,6,10H,4H2
• InChIKey: VRRBMZZUCRHDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10694380
• PubChem SID: 164302344
• PubChem CID: 43123830

CALCULATED PROPERTIES

• Acid pKa: 8.58016
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.249797
• LogD (pH = 7.4): 2.2224097
• Log P: 2.2501576
• Molar Refractivity: 48.2563 cm^3
• Polarizability: 17.873768 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%