4-(pyridin-3-yloxy)benzaldehyde

• ChemBase ID: 76335
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: O(c1cnccc1)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C12H9NO2/c14-9-10-3-5-11(6-4-10)15-12-2-1-7-13-8-12/h1-9H
• InChIKey: VNZCKMVWWJJZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yloxy)benzaldehyde
• IUPAC Traditional name: 4-(pyridin-3-yloxy)benzaldehyde
• Synonyms: 4-(Pyridin-3-yloxy)benzaldehyde

Database IDs

• CAS Number: 87626-41-3
• MDL Number: MFCD03840161
• PubChem SID: 162041241
• PubChem CID: 4677419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9210633
• LogD (pH = 7.4): 1.9677259
• Log P: 1.9683629
• Molar Refractivity: 56.7259 cm^3
• Polarizability: 21.648354 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%