4,4-difluoro-3-oxobutanenitrile

• ChemBase ID: 65946
• Molecular Formular: C4H3F2NO
• Molecular Mass: 119.0695264
• Monoisotopic Mass: 119.01827016
• SMILES: C(C(=O)C(F)F)C#N
• Canonical SMILES: FC(C(=O)CC#N)F
• InChI: InChI=1S/C4H3F2NO/c5-4(6)3(8)1-2-7/h4H,1H2
• InChIKey: KNAXQRABRBXMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-3-oxobutanenitrile
• IUPAC Traditional name: 4,4-difluoro-3-oxobutanenitrile
• Synonyms: 4,4-Difluoro-3-oxobutanenitrile

Database IDs

• CAS Number: 1261289-79-5
• MDL Number: MFCD21648276
• PubChem SID: 162031685
• PubChem CID: 52262374

CALCULATED PROPERTIES

• Acid pKa: 7.607599
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4677576
• LogD (pH = 7.4): 0.2618711
• Log P: 0.4711311
• Molar Refractivity: 21.657 cm^3
• Polarizability: 7.88516 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%