1-[3-(pyridin-4-yl)phenyl]ethan-1-one

• ChemBase ID: 279086
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: c1c(C(=O)C)cccc1c1ccncc1
• Canonical SMILES: CC(=O)c1cccc(c1)c1ccncc1
• InChI: InChI=1S/C13H11NO/c1-10(15)12-3-2-4-13(9-12)11-5-7-14-8-6-11/h2-9H,1H3
• InChIKey: ZLJWVMPGPJLLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyridin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(pyridin-4-yl)phenyl]ethanone
• Synonyms: 1-[3-(pyridin-4-yl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD12785846
• PubChem SID: 164334996
• PubChem CID: 11321536

CALCULATED PROPERTIES

• Acid pKa: 16.03235
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8505783
• LogD (pH = 7.4): 1.9588221
• Log P: 1.9604462
• Molar Refractivity: 59.4401 cm^3
• Polarizability: 24.184072 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%