5-(2,3-difluorophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811587
• Molecular Formular: C12H7F2NO
• Molecular Mass: 219.1868864
• Monoisotopic Mass: 219.04957029
• SMILES: n1cc(cc(c1)c1c(c(ccc1)F)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1cccc(c1F)F
• InChI: InChI=1S/C12H7F2NO/c13-11-3-1-2-10(12(11)14)9-4-8(7-16)5-15-6-9/h1-7H
• InChIKey: LESWADRWPUFHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-difluorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(2,3-difluorophenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(2,3-DIFLUOROPHENYL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 887973-80-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.398281
• LogD (pH = 7.4): 2.4006743
• Log P: 2.4007049
• Molar Refractivity: 56.0541 cm^3
• Polarizability: 21.599363 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%