3-(2-methylphenyl)-3-oxopropanenitrile

• ChemBase ID: 233264
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: N#CCC(=O)c1c(C)cccc1
• Canonical SMILES: N#CCC(=O)c1ccccc1C
• InChI: InChI=1S/C10H9NO/c1-8-4-2-3-5-9(8)10(12)6-7-11/h2-5H,6H2,1H3
• InChIKey: DMTQMHCHBQZTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-methylphenyl)-3-oxopropanenitrile
• Synonyms: 3-(2-methylphenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 35276-81-4
• MDL Number: MFCD02260802
• PubChem SID: 164289174
• PubChem CID: 2064033

CALCULATED PROPERTIES

• Acid pKa: 8.858442
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.994302
• LogD (pH = 7.4): 1.9796509
• Log P: 1.994492
• Molar Refractivity: 46.8254 cm^3
• Polarizability: 17.5085 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.218

Product Information

• Purity: 95%