6-(2,4-difluorophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812177
• Molecular Formular: C12H7F2NO
• Molecular Mass: 219.1868864
• Monoisotopic Mass: 219.04957029
• SMILES: n1cc(ccc1c1c(cc(cc1)F)F)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1ccc(cc1F)F
• InChI: InChI=1S/C12H7F2NO/c13-9-2-3-10(11(14)5-9)12-4-1-8(7-16)6-15-12/h1-7H
• InChIKey: HYHVHRUOLIQTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-difluorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(2,4-difluorophenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(2,4-DIFLUORO-PHENYL)-PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 898796-15-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7862546
• LogD (pH = 7.4): 2.7865515
• Log P: 2.7865553
• Molar Refractivity: 55.6821 cm^3
• Polarizability: 21.601452 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%