2-bromo-6-iodopyridin-3-ol

• ChemBase ID: 32949
• Molecular Formular: C5H3BrINO
• Molecular Mass: 299.89189
• Monoisotopic Mass: 298.84427372
• SMILES: n1c(c(ccc1I)O)Br
• Canonical SMILES: Ic1ccc(c(n1)Br)O
• InChI: InChI=1S/C5H3BrINO/c6-5-3(9)1-2-4(7)8-5/h1-2,9H
• InChIKey: IQUADFAYJOJQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-iodopyridin-3-ol
• IUPAC Traditional name: 2-bromo-6-iodopyridin-3-ol
• Synonyms: 2-Bromo-6-iodopyridin-3-ol; 2-Bromo-6-iodo-3-pyridinol; 2-Bromo-6-iodopyridin-3-ol

Database IDs

• CAS Number: 129611-32-1
• MDL Number: MFCD09909342
• PubChem SID: 160996256
• PubChem CID: 10979479

CALCULATED PROPERTIES

• Acid pKa: 6.8510695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3693027
• LogD (pH = 7.4): 1.7630317
• Log P: 2.3878148
• Molar Refractivity: 47.4176 cm^3
• Polarizability: 18.685968 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C5H3BrINO

DETAILS

Sigma Aldrich - ADE000492

Other Notes
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