4-(pyridin-2-yloxy)benzaldehyde

• ChemBase ID: 92854
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: n1c(cccc1)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccccn1
• InChI: InChI=1S/C12H9NO2/c14-9-10-4-6-11(7-5-10)15-12-3-1-2-8-13-12/h1-9H
• InChIKey: DPRZACGKYIDYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yloxy)benzaldehyde
• IUPAC Traditional name: 4-(pyridin-2-yloxy)benzaldehyde
• Synonyms: 4-(pyrid-2-yloxy)benzaldehyde; 4-(Pyridin-2-yloxy)benzaldehyde 97%; 4-(Pyridin-2-yloxy)benzaldehyde

Database IDs

• CAS Number: 194017-69-1
• MDL Number: MFCD08435899
• PubChem SID: 162079552
• PubChem CID: 3755292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5627031
• LogD (pH = 7.4): 2.562819
• Log P: 2.5628204
• Molar Refractivity: 57.0394 cm^3
• Polarizability: 21.650984 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-46°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%