3-(4-fluorobenzoyl)pyridine

• ChemBase ID: 270377
• Molecular Formular: C12H8FNO
• Molecular Mass: 201.1964232
• Monoisotopic Mass: 201.0589921
• SMILES: C(=O)(c1cnccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1cccnc1
• InChI: InChI=1S/C12H8FNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h1-8H
• InChIKey: OISWSEUSVGRNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzoyl)pyridine
• IUPAC Traditional name: 3-(4-fluorobenzoyl)pyridine
• Synonyms: (4-fluorophenyl)(pyridin-3-yl)methanone; 3-[(4-fluorophenyl)carbonyl]pyridine

Database IDs

• CAS Number: 52779-56-3
• MDL Number: MFCD00448413
• PubChem SID: 164326287
• PubChem CID: 762660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.351048
• LogD (pH = 7.4): 2.3575447
• Log P: 2.3576283
• Molar Refractivity: 54.693 cm^3
• Polarizability: 20.732046 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%