5-(4-chlorophenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811570
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: n1cc(cc(c1)c1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H8ClNO/c13-12-3-1-10(2-4-12)11-5-9(8-15)6-14-7-11/h1-8H
• InChIKey: ZMKSDBAOUPRHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(4-chlorophenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(4-CHLOROPHENYL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 887973-65-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7154827
• LogD (pH = 7.4): 2.719297
• Log P: 2.7193458
• Molar Refractivity: 60.4261 cm^3
• Polarizability: 24.141136 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%