3-(3,4-difluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100490
• Molecular Formular: C9H5F2NO
• Molecular Mass: 181.1389064
• Monoisotopic Mass: 181.03392023
• SMILES: N#CCC(=O)c1cc(c(cc1)F)F
• Canonical SMILES: N#CCC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H5F2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2
• InChIKey: DMUDJKIYVPYJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-3-oxopropanenitrile
• Synonyms: 3,4-Difluorobenzoylacetonitrile; 3-(3,4-difluorophenyl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD02260781
• PubChem SID: 162087398
• PubChem CID: 2758254

CALCULATED PROPERTIES

• Acid pKa: 8.589804
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7661219
• LogD (pH = 7.4): 1.7393172
• Log P: 1.7664745
• Molar Refractivity: 42.217 cm^3
• Polarizability: 15.246258 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%