3-(3,4-difluorobenzoyl)pyridine

• ChemBase ID: 269930
• Molecular Formular: C12H7F2NO
• Molecular Mass: 219.1868864
• Monoisotopic Mass: 219.04957029
• SMILES: C(=O)(c1cc(c(cc1)F)F)c1cnccc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)c1cccnc1
• InChI: InChI=1S/C12H7F2NO/c13-10-4-3-8(6-11(10)14)12(16)9-2-1-5-15-7-9/h1-7H
• InChIKey: RZEXCZJJQFDSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11210567
• PubChem SID: 164325840
• PubChem CID: 43160372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.493776
• LogD (pH = 7.4): 2.500247
• Log P: 2.5003302
• Molar Refractivity: 54.9094 cm^3
• Polarizability: 20.455147 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.331

Product Information

• Purity: 95%