3-oxopentanenitrile

• ChemBase ID: 23897
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C(#N)CC(=O)CC
• Canonical SMILES: CCC(=O)CC#N
• InChI: InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2-3H2,1H3
• InChIKey: KOYWUYIBEXFRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxopentanenitrile
• IUPAC Traditional name: 3-oxopentanenitrile
• Synonyms: Propanoylacetonitrile; 1-Cyanobutan-2-one; 3-Oxopentanenitrile; Propionylacetonitrile; 3-Oxopentanenitrile; 3-氧代戊腈

Database IDs

• CAS Number: 33279-01-5
• MDL Number: MFCD07367087
• PubChem SID: 160987204
• PubChem CID: 9920369

CALCULATED PROPERTIES

• Acid pKa: 11.783388
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75699276
• LogD (pH = 7.4): 0.756975
• Log P: 0.756993
• Molar Refractivity: 26.1451 cm^3
• Polarizability: 9.871045 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30°C; 27-30°C
• Boiling Point: 30°C

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant/Keep Cold
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332-H315-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 99%