3-(2,4-dimethylphenyl)-3-oxopropanenitrile

• ChemBase ID: 279313
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(c(cc(cc1)C)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C11H11NO/c1-8-3-4-10(9(2)7-8)11(13)5-6-12/h3-4,7H,5H2,1-2H3
• InChIKey: IAOTYAKWHCILDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethylphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2,4-dimethylphenyl)-3-oxopropanenitrile
• Synonyms: 3-(2,4-dimethylphenyl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD02260823
• PubChem SID: 164335223
• PubChem CID: 286552

CALCULATED PROPERTIES

• Acid pKa: 8.999975
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5077763
• LogD (pH = 7.4): 2.497149
• Log P: 2.5079134
• Molar Refractivity: 51.8666 cm^3
• Polarizability: 19.27343 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.717

Product Information

• Purity: 95%