3-(5-bromo-2-chlorophenoxymethyl)pyridine

• ChemBase ID: 290562
• Molecular Formular: C12H9BrClNO
• Molecular Mass: 298.56296
• Monoisotopic Mass: 296.95560359
• SMILES: Clc1ccc(Br)cc1OCc1cccnc1
• Canonical SMILES: Brc1ccc(c(c1)OCc1cccnc1)Cl
• InChI: InChI=1S/C12H9BrClNO/c13-10-3-4-11(14)12(6-10)16-8-9-2-1-5-15-7-9/h1-7H,8H2
• InChIKey: ZWRWMQKBZPEIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-chlorophenoxymethyl)pyridine
• IUPAC Traditional name: 3-(5-bromo-2-chlorophenoxymethyl)pyridine
• Synonyms: 3-((5-Bromo-2-chlorophenoxy)methyl)pyridine

Database IDs

• CAS Number: 1291487-23-4
• PubChem SID: 180676093
• PubChem CID: 54758806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6354353
• LogD (pH = 7.4): 3.6943533
• Log P: 3.6951725
• Molar Refractivity: 67.4045 cm^3
• Polarizability: 26.229836 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%