3-cyclobutyl-3-oxopropanenitrile

• ChemBase ID: 63326
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C(=O)(C1CCC1)CC#N
• Canonical SMILES: N#CCC(=O)C1CCC1
• InChI: InChI=1S/C7H9NO/c8-5-4-7(9)6-2-1-3-6/h6H,1-4H2
• InChIKey: BAJYSJUMDLMTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-3-oxopropanenitrile
• IUPAC Traditional name: 3-cyclobutyl-3-oxopropanenitrile
• Synonyms: 3-Cyclobutyl-3-oxo-propionitrile; 3-cyclobutyl-3-oxopropanenitrile

Database IDs

• CAS Number: 118431-89-3
• MDL Number: MFCD07787182
• PubChem SID: 162029065
• PubChem CID: 13861115

CALCULATED PROPERTIES

• Acid pKa: 7.7919993
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2786127
• LogD (pH = 7.4): 1.1331575
• Log P: 1.280822
• Molar Refractivity: 33.5184 cm^3
• Polarizability: 12.819875 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.083

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%