3-(pyridin-3-yl)benzaldehyde

• ChemBase ID: 76129
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: n1cc(ccc1)c1cccc(c1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C12H9NO/c14-9-10-3-1-4-11(7-10)12-5-2-6-13-8-12/h1-9H
• InChIKey: UJPFNRWGFPAZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131231-24-8
• MDL Number: MFCD02684104
• PubChem SID: 162041044
• PubChem CID: 2795576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.056221
• LogD (pH = 7.4): 2.1144917
• Log P: 2.1153011
• Molar Refractivity: 55.6213 cm^3
• Polarizability: 22.3402 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.0

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%; 95+%