6-(3-fluorophenyl)pyridine-2-carbaldehyde

• ChemBase ID: 811463
• Molecular Formular: C12H8FNO
• Molecular Mass: 201.1964232
• Monoisotopic Mass: 201.0589921
• SMILES: c1cc(nc(c1)C=O)c1cc(ccc1)F
• Canonical SMILES: O=Cc1cccc(n1)c1cccc(c1)F
• InChI: InChI=1S/C12H8FNO/c13-10-4-1-3-9(7-10)12-6-2-5-11(8-15)14-12/h1-8H
• InChIKey: CPRHUHOPTWLRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(3-fluorophenyl)pyridine-2-carbaldehyde
• Synonyms: 6-(3-FLUOROPHENYL)PICOLINALDEHYDE

Database IDs

• CAS Number: 887979-37-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3176346
• LogD (pH = 7.4): 3.3183868
• Log P: 3.3183966
• Molar Refractivity: 55.0805 cm^3
• Polarizability: 21.928312 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%