3-(2,6-difluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100492
• Molecular Formular: C9H5F2NO
• Molecular Mass: 181.1389064
• Monoisotopic Mass: 181.03392023
• SMILES: N#CCC(=O)c1c(cccc1F)F
• Canonical SMILES: N#CCC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C9H5F2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2
• InChIKey: UFGUAZITUTVDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2,6-difluorophenyl)-3-oxopropanenitrile
• Synonyms: 3-(2,6-Difluorophenyl)-3-oxopropanenitrile; 2,6-Difluorobenzoylacetonitrile

Database IDs

• CAS Number: 40017-76-3
• MDL Number: MFCD02260806
• PubChem SID: 162087375
• PubChem CID: 12630811

CALCULATED PROPERTIES

• Acid pKa: 11.156033
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7664735
• LogD (pH = 7.4): 1.7663984
• Log P: 1.7664745
• Molar Refractivity: 42.217 cm^3
• Polarizability: 15.2516 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant