4-(pyridin-2-ylmethoxy)benzaldehyde

• ChemBase ID: 112889
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1c(COc2ccc(C=O)cc2)cccc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C13H11NO2/c15-9-11-4-6-13(7-5-11)16-10-12-3-1-2-8-14-12/h1-9H,10H2
• InChIKey: MKHNUKSZFMWQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57748-41-1
• MDL Number: MFCD00469762
• PubChem SID: 162097656
• PubChem CID: 759667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.108475
• LogD (pH = 7.4): 2.1162493
• Log P: 2.1163495
• Molar Refractivity: 61.0387 cm^3
• Polarizability: 23.428867 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 75 °C; 88 - 90°C
• Hydrophobicity(logP): 2.05

Product Information

• Purity: >95%; 95%