3-(3,5-difluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100494
• Molecular Formular: C9H5F2NO
• Molecular Mass: 181.1389064
• Monoisotopic Mass: 181.03392023
• SMILES: N#CCC(=O)c1cc(cc(c1)F)F
• Canonical SMILES: N#CCC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C9H5F2NO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5H,1H2
• InChIKey: YNNWBLSXFFMWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-difluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3,5-difluorophenyl)-3-oxopropanenitrile
• Synonyms: 3-(3,5-Difluorophenyl)-3-oxopropanenitrile; 3,5-Difluorobenzoylacetonitrile

Database IDs

• CAS Number: 842140-51-6
• MDL Number: MFCD02260784
• PubChem SID: 162087876
• PubChem CID: 2758255

CALCULATED PROPERTIES

• Acid pKa: 12.276238
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7664745
• LogD (pH = 7.4): 1.7664688
• Log P: 1.7664745
• Molar Refractivity: 42.217 cm^3
• Polarizability: 15.248891 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant