3-(2,4-difluorobenzoyl)pyridine

• ChemBase ID: 270652
• Molecular Formular: C12H7F2NO
• Molecular Mass: 219.1868864
• Monoisotopic Mass: 219.04957029
• SMILES: c1(C(=O)c2cnccc2)c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)c1cccnc1
• InChI: InChI=1S/C12H7F2NO/c13-9-3-4-10(11(14)6-9)12(16)8-2-1-5-15-7-8/h1-7H
• InChIKey: NUYXUZIFJAOGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorobenzoyl)pyridine
• IUPAC Traditional name: 3-(2,4-difluorobenzoyl)pyridine
• Synonyms: 3-[(2,4-difluorophenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD11105482
• PubChem SID: 164326562
• PubChem CID: 15125030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4941065
• LogD (pH = 7.4): 2.5002513
• Log P: 2.5003302
• Molar Refractivity: 54.9094 cm^3
• Polarizability: 20.458252 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%