4-bromopyridin-1-ium-1-olate

• ChemBase ID: 275965
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: [n+]1([O-])ccc(cc1)Br
• Canonical SMILES: [O-][n+]1ccc(cc1)Br
• InChI: InChI=1S/C5H4BrNO/c6-5-1-3-7(8)4-2-5/h1-4H
• InChIKey: ZRXLKDCFWJECNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridin-1-ium-1-olate
• IUPAC Traditional name: 4-bromopyridin-1-ium-1-olate
• Synonyms: 4-bromopyridin-1-ium-1-olate

Database IDs

• MDL Number: MFCD00234039
• PubChem SID: 164331875
• PubChem CID: 139708

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.26416218
• LogD (pH = 7.4): 0.264169
• Log P: 0.2641691
• Molar Refractivity: 35.2134 cm^3
• Polarizability: 12.867033 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.068

Product Information

• Purity: 95%