3-oxobutanenitrile

• ChemBase ID: 294416
• Molecular Formular: C4H5NO
• Molecular Mass: 83.0886
• Monoisotopic Mass: 83.03711379
• SMILES: CC(=O)CC#N
• Canonical SMILES: CC(=O)CC#N
• InChI: InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
• InChIKey: OPXYNEYEDHAXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxobutanenitrile
• IUPAC Traditional name: 3-oxobutanenitrile
• Synonyms: 3-Oxobutanenitrile; 3-Oxo-butyronitrile

Database IDs

• CAS Number: 2469-99-0
• PubChem SID: 180679947
• PubChem CID: 75579

CALCULATED PROPERTIES

• Acid pKa: 8.139994
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.05546429
• LogD (pH = 7.4): -0.016074384
• Log P: 0.05645712
• Molar Refractivity: 21.5182 cm^3
• Polarizability: 8.042985 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%