3-(pyridin-2-ylmethoxy)benzaldehyde

• ChemBase ID: 18306
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1c(COc2cc(C=O)ccc2)cccc1
• Canonical SMILES: O=Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C13H11NO2/c15-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-14-12/h1-9H,10H2
• InChIKey: SFDUHLLXTUKHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 158257-82-0
• MDL Number: MFCD04356118
• PubChem SID: 160981613
• PubChem CID: 6483805

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: 23.429478 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.05

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%