2-(3-bromo-4-methoxyphenyl)pyridine

• ChemBase ID: 294079
• Molecular Formular: C12H10BrNO
• Molecular Mass: 264.1179
• Monoisotopic Mass: 262.99457595
• SMILES: COc1ccc(c2ncccc2)cc1Br
• Canonical SMILES: COc1ccc(cc1Br)c1ccccn1
• InChI: InChI=1S/C12H10BrNO/c1-15-12-6-5-9(8-10(12)13)11-4-2-3-7-14-11/h2-8H,1H3
• InChIKey: LYSIPJHKCFWZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-methoxyphenyl)pyridine
• IUPAC Traditional name: 2-(3-bromo-4-methoxyphenyl)pyridine
• Synonyms: 2-(3-Bromo-4-methoxyphenyl)pyridine

Database IDs

• CAS Number: 168823-65-2
• MDL Number: MFCD05864835
• PubChem SID: 180679610
• PubChem CID: 18782725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3612914
• LogD (pH = 7.4): 3.399223
• Log P: 3.3997304
• Molar Refractivity: 62.7513 cm^3
• Polarizability: 25.570375 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%