2-(pyridin-2-ylmethoxy)benzaldehyde

• ChemBase ID: 17606
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(cccc1)C=O)OCc1ccccn1
• Canonical SMILES: O=Cc1ccccc1OCc1ccccn1
• InChI: InChI=1S/C13H11NO2/c15-9-11-5-1-2-7-13(11)16-10-12-6-3-4-8-14-12/h1-9H,10H2
• InChIKey: LWNJUMGCXIAKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54402-61-8
• MDL Number: MFCD03110642
• PubChem SID: 160980913
• PubChem CID: 771116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1084752
• LogD (pH = 7.4): 2.1162493
• Log P: 2.1163495
• Molar Refractivity: 61.0387 cm^3
• Polarizability: 23.431421 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.05

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%