2-(pyridin-4-yl)benzaldehyde

• ChemBase ID: 76082
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: n1ccc(cc1)c1ccccc1C=O
• Canonical SMILES: O=Cc1ccccc1c1ccncc1
• InChI: InChI=1S/C12H9NO/c14-9-11-3-1-2-4-12(11)10-5-7-13-8-6-10/h1-9H
• InChIKey: HPSCYFZOYJSYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 176526-00-4
• MDL Number: MFCD02684098
• PubChem SID: 162041000
• PubChem CID: 642850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.053045
• LogD (pH = 7.4): 2.1144443
• Log P: 2.1153011
• Molar Refractivity: 55.6213 cm^3
• Polarizability: 22.342253 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%