4-bromo-2-methylpyridin-1-ium-1-olate

• ChemBase ID: 801144
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: [n+]1(c(cc(cc1)Br)C)[O-]
• Canonical SMILES: Brc1cc[n+](c(c1)C)[O-]
• InChI: InChI=1S/C6H6BrNO/c1-5-4-6(7)2-3-8(5)9/h2-4H,1H3
• InChIKey: WRQSJBNVXAEYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 4-bromo-2-methylpyridin-1-ium-1-olate
• Synonyms: PYRIDINE, 4-BROMO-2-METHYL, 1-OXIDE

Database IDs

• CAS Number: 100367-74-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.44725782
• LogD (pH = 7.4): 0.44727677
• Log P: 0.447277
• Molar Refractivity: 39.6772 cm^3
• Polarizability: 14.58974 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%