5-(3-chlorophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811569
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: n1cc(cc(c1)c1cc(ccc1)Cl)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H8ClNO/c13-12-3-1-2-10(5-12)11-4-9(8-15)6-14-7-11/h1-8H
• InChIKey: MGKYJMVMRRMIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(3-chlorophenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(3-CHLOROPHENYL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 887973-60-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.715588
• LogD (pH = 7.4): 2.7192981
• Log P: 2.7193458
• Molar Refractivity: 60.4261 cm^3
• Polarizability: 24.142418 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%