5-(benzyloxy)-6-chloropyridine-2-carbaldehyde

• ChemBase ID: 45173
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: n1c(c(OCc2ccccc2)ccc1C=O)Cl
• Canonical SMILES: O=Cc1ccc(c(n1)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H10ClNO2/c14-13-12(7-6-11(8-16)15-13)17-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: WAQMRBDRIYQWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-6-chloropyridine-2-carbaldehyde
• IUPAC Traditional name: 5-(benzyloxy)-6-chloropyridine-2-carbaldehyde
• Synonyms: 5-(Benzyloxy)-6-chloro-2-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD13193075
• PubChem SID: 162049936
• PubChem CID: 45588070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5336423
• LogD (pH = 7.4): 3.5336425
• Log P: 3.5336425
• Molar Refractivity: 67.0418 cm^3
• Polarizability: 25.396833 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%