3-(pyridin-2-yl)benzaldehyde

• ChemBase ID: 76128
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: n1ccccc1c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C12H9NO/c14-9-10-4-3-5-11(8-10)12-6-1-2-7-13-12/h1-9H
• InChIKey: SAPNGHSAYQXRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(pyridin-2-yl)benzaldehyde
• Synonyms: 3-pyrid-2-ylbenzaldehyde; 2-(3-Formylphenyl)pyridine; 3-(Pyridin-2-yl)benzaldehyde

Database IDs

• CAS Number: 85553-53-3
• MDL Number: MFCD02684103
• PubChem SID: 162041043
• PubChem CID: 3710039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4713447
• LogD (pH = 7.4): 2.5007622
• Log P: 2.5011513
• Molar Refractivity: 55.2493 cm^3
• Polarizability: 22.342165 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.21

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%