2-(3-methylbenzoyl)pyridine

• ChemBase ID: 245295
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: C(=O)(c1cc(ccc1)C)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)c1ccccn1
• InChI: InChI=1S/C13H11NO/c1-10-5-4-6-11(9-10)13(15)12-7-2-3-8-14-12/h2-9H,1H3
• InChIKey: GEPRZBNXNHEPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbenzoyl)pyridine
• IUPAC Traditional name: 2-(3-methylbenzoyl)pyridine
• Synonyms: 2-(3-methylbenzoyl)pyridine

Database IDs

• MDL Number: MFCD07699226
• PubChem SID: 164301205
• PubChem CID: 10679434

CALCULATED PROPERTIES

• Molar Refractivity: 59.1458 cm^3
• Polarizability: 22.865671 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1138105
• LogD (pH = 7.4): 3.1141932
• Log P: 3.1141982

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.978

Product Information

• Purity: 95%