2-(pyridin-3-ylmethoxy)benzaldehyde

• ChemBase ID: 18385
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(OCc2cnccc2)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCc1cccnc1
• InChI: InChI=1S/C13H11NO2/c15-9-12-5-1-2-6-13(12)16-10-11-4-3-7-14-8-11/h1-9H,10H2
• InChIKey: NSLNYNOSOATOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 2-(pyridin-3-ylmethoxy)benzaldehyde
• Synonyms: 2-(Pyridin-3-ylmethoxy)-benzaldehyde; 2-(pyridin-3-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08056100
• PubChem SID: 160981692
• PubChem CID: 6485567

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9751399
• LogD (pH = 7.4): 2.0340583
• Log P: 2.0348775
• Molar Refractivity: 61.5609 cm^3
• Polarizability: 23.430344 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.05

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%