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

• ChemBase ID: 66453
• Molecular Formular: C12H10BrNO
• Molecular Mass: 264.1179
• Monoisotopic Mass: 262.99457595
• SMILES: c1c(cccn1)c1cc(c(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)c1cccnc1
• InChI: InChI=1S/C12H10BrNO/c1-15-12-5-4-9(7-11(12)13)10-3-2-6-14-8-10/h2-8H,1H3
• InChIKey: KTVXJHMMCXLBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914349-55-6
• MDL Number: MFCD05864836
• PubChem SID: 162032191
• PubChem CID: 45036855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9528277
• LogD (pH = 7.4): 3.0130413
• Log P: 3.01388
• Molar Refractivity: 63.1233 cm^3
• Polarizability: 25.568695 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+%