3-oxo-3-(4-propylphenyl)propanenitrile

• ChemBase ID: 230953
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: N#CCC(=O)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)C(=O)CC#N
• InChI: InChI=1S/C12H13NO/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13/h4-7H,2-3,8H2,1H3
• InChIKey: KVXGLAIRWBFDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(4-propylphenyl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(4-propylphenyl)propanenitrile
• Synonyms: 3-Oxo-3-(4-propyl-phenyl)-propionitrile

Database IDs

• CAS Number: 199102-69-7
• MDL Number: MFCD02260780
• PubChem SID: 164286863
• PubChem CID: 2064032

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.8694625
• Log P: 2.8836293
• Molar Refractivity: 56.0274 cm^3
• Polarizability: 21.193033 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.878975
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8834481

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.276

Product Information

• Purity: 95%