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

• ChemBase ID: 66454
• Molecular Formular: C12H10BrNO
• Molecular Mass: 264.1179
• Monoisotopic Mass: 262.99457595
• SMILES: c1cc(ccn1)c1cc(c(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)c1ccncc1
• InChI: InChI=1S/C12H10BrNO/c1-15-12-3-2-10(8-11(12)13)9-4-6-14-7-5-9/h2-8H,1H3
• InChIKey: JOCCQFWHBVVRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 191602-60-5
• MDL Number: MFCD05864837
• PubChem SID: 162032192
• PubChem CID: 18476096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8776786
• LogD (pH = 7.4): 3.011783
• Log P: 3.01388
• Molar Refractivity: 63.1233 cm^3
• Polarizability: 25.56648 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%