4-(2,5-difluorobenzoyl)pyridine

• ChemBase ID: 270977
• Molecular Formular: C12H7F2NO
• Molecular Mass: 219.1868864
• Monoisotopic Mass: 219.04957029
• SMILES: c1(C(=O)c2ccncc2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)c1ccncc1)F
• InChI: InChI=1S/C12H7F2NO/c13-9-1-2-11(14)10(7-9)12(16)8-3-5-15-6-4-8/h1-7H
• InChIKey: QCICHYIROXZUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-difluorobenzoyl)pyridine
• IUPAC Traditional name: 4-(2,5-difluorobenzoyl)pyridine
• Synonyms: 4-[(2,5-difluorophenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD11210309
• PubChem SID: 164326887
• PubChem CID: 18998452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4989705
• LogD (pH = 7.4): 2.500313
• Log P: 2.5003302
• Molar Refractivity: 54.9094 cm^3
• Polarizability: 20.459404 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%