3-(4-methylbenzoyl)pyridine

• ChemBase ID: 272616
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: C(=O)(c1cnccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1cccnc1
• InChI: InChI=1S/C13H11NO/c1-10-4-6-11(7-5-10)13(15)12-3-2-8-14-9-12/h2-9H,1H3
• InChIKey: CXDYOXSPZUWEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzoyl)pyridine
• IUPAC Traditional name: 3-(4-methylbenzoyl)pyridine
• Synonyms: 3-[(4-methylphenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD01532020
• PubChem SID: 164328526
• PubChem CID: 12334985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7217667
• LogD (pH = 7.4): 2.728264
• Log P: 2.7283478
• Molar Refractivity: 59.5178 cm^3
• Polarizability: 22.861998 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.578

Product Information

• Purity: 95%