2-fluoro-4-(pyridin-4-yl)benzaldehyde

• ChemBase ID: 242665
• Molecular Formular: C12H8FNO
• Molecular Mass: 201.1964232
• Monoisotopic Mass: 201.0589921
• SMILES: c1(c(ccc(c1)c1ccncc1)C=O)F
• Canonical SMILES: O=Cc1ccc(cc1F)c1ccncc1
• InChI: InChI=1S/C12H8FNO/c13-12-7-10(1-2-11(12)8-15)9-3-5-14-6-4-9/h1-8H
• InChIKey: AHNWVWNDUXUVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(pyridin-4-yl)benzaldehyde
• IUPAC Traditional name: 2-fluoro-4-(pyridin-4-yl)benzaldehyde
• Synonyms: 2-fluoro-4-(pyridin-4-yl)benzaldehyde

Database IDs

• MDL Number: MFCD08701449
• PubChem SID: 164298575
• PubChem CID: 23005062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.176384
• LogD (pH = 7.4): 2.256847
• Log P: 2.258003
• Molar Refractivity: 55.8377 cm^3
• Polarizability: 21.919302 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.216

Product Information

• Purity: 95%