4-(4-chlorophenyl)pyridine

• ChemBase ID: 816237
• Molecular Formular: C11H8ClN
• Molecular Mass: 189.64092
• Monoisotopic Mass: 189.03452694
• SMILES: n1ccc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C11H8ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H
• InChIKey: AVQOPXNLTUXDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)pyridine
• IUPAC Traditional name: 4-(4-chlorophenyl)pyridine
• Synonyms: 4-(4-CHLORO-PHENYL)-PYRIDINE

Database IDs

• CAS Number: 5957-96-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8851006
• LogD (pH = 7.4): 3.0050106
• Log P: 3.0068433
• Molar Refractivity: 53.8421 cm^3
• Polarizability: 22.278717 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%