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

• ChemBase ID: 812143
• Molecular Formular: C12H8FNO
• Molecular Mass: 201.1964232
• Monoisotopic Mass: 201.0589921
• SMILES: c1c(cnc(c1)c1cc(ccc1)F)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C12H8FNO/c13-11-3-1-2-10(6-11)12-5-4-9(8-15)7-14-12/h1-8H
• InChIKey: NYXTZOPVKQNRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 898795-81-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6420405
• LogD (pH = 7.4): 2.6438305
• Log P: 2.6438534
• Molar Refractivity: 55.4657 cm^3
• Polarizability: 21.924055 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%