3-(4-ethylphenyl)-3-oxopropanenitrile

• ChemBase ID: 43225
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1c(ccc(c1)C(=O)CC#N)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)CC#N
• InChI: InChI=1S/C11H11NO/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-6H,2,7H2,1H3
• InChIKey: WIHQQWBHEUCYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-ethylphenyl)-3-oxopropanenitrile
• Synonyms: 3-(4-Ethylphenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 96220-15-4
• MDL Number: MFCD02260779
• PubChem SID: 162047988
• PubChem CID: 2758800

CALCULATED PROPERTIES

• Acid pKa: 13.182795
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4390607
• LogD (pH = 7.4): 2.43906
• Log P: 2.4390607
• Molar Refractivity: 51.4264 cm^3
• Polarizability: 19.34968 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%