4-bromo-3-methoxypyridine

• ChemBase ID: 68487
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1c(c(ccn1)Br)OC
• Canonical SMILES: COc1cnccc1Br
• InChI: InChI=1S/C6H6BrNO/c1-9-6-4-8-3-2-5(6)7/h2-4H,1H3
• InChIKey: RLJLJPJHDXLJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxypyridine
• IUPAC Traditional name: 4-bromo-3-methoxypyridine
• Synonyms: 4-Bromo-3-methoxypyridine

Database IDs

• CAS Number: 109911-38-8
• PubChem SID: 162034218
• PubChem CID: 13793629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3602161
• LogD (pH = 7.4): 1.366573
• Log P: 1.3666548
• Molar Refractivity: 37.9871 cm^3
• Polarizability: 14.85518 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%