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

• ChemBase ID: 285246
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: c1(C(=O)C)ccc(cc1)c1ccncc1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C13H11NO/c1-10(15)11-2-4-12(5-3-11)13-6-8-14-9-7-13/h2-9H,1H3
• InChIKey: LCQWVYDFAHJHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11932665
• PubChem SID: 180670777
• PubChem CID: 14988696

CALCULATED PROPERTIES

• Acid pKa: 16.076359
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8630133
• LogD (pH = 7.4): 1.9590329
• Log P: 1.9604462
• Molar Refractivity: 59.4401 cm^3
• Polarizability: 24.184906 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%