6-(4-fluorophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812144
• Molecular Formular: C12H8FNO
• Molecular Mass: 201.1964232
• Monoisotopic Mass: 201.0589921
• SMILES: n1cc(ccc1c1ccc(cc1)F)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1ccc(cc1)F
• InChI: InChI=1S/C12H8FNO/c13-11-4-2-10(3-5-11)12-6-1-9(8-15)7-14-12/h1-8H
• InChIKey: WESBCTRYJPEULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(4-fluorophenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(4-FLUORO-PHENYL)-PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 135958-93-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6411448
• LogD (pH = 7.4): 2.643819
• Log P: 2.6438534
• Molar Refractivity: 55.4657 cm^3
• Polarizability: 21.921303 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%