5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde

• ChemBase ID: 256062
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: c1(c(OCc2cnccc2)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCc1cccnc1
• InChI: InChI=1S/C13H10ClNO2/c14-12-3-4-13(11(6-12)8-16)17-9-10-2-1-5-15-7-10/h1-8H,9H2
• InChIKey: WZFSOAFPDBUGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde
• Synonyms: 5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08442136
• PubChem SID: 164311972
• PubChem CID: 16768997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5791845
• LogD (pH = 7.4): 2.638103
• Log P: 2.6389222
• Molar Refractivity: 66.3657 cm^3
• Polarizability: 25.300474 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%