6-bromo-2-chloropyridin-3-ol

• ChemBase ID: 32982
• Molecular Formular: C5H3BrClNO
• Molecular Mass: 208.44042
• Monoisotopic Mass: 206.9086534
• SMILES: c1c(nc(c(c1)O)Cl)Br
• Canonical SMILES: Brc1ccc(c(n1)Cl)O
• InChI: InChI=1S/C5H3BrClNO/c6-4-2-1-3(9)5(7)8-4/h1-2,9H
• InChIKey: RMZDAJISDIUUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloropyridin-3-ol
• IUPAC Traditional name: 6-bromo-2-chloropyridin-3-ol
• Synonyms: 6-Bromo-2-chloropyridin-3-ol; 6-Bromo-2-chloropyridin-3-ol

Database IDs

• CAS Number: 52764-12-2; 52764-12-2
• MDL Number: MFCD11857728
• PubChem SID: 160996289
• PubChem CID: 46736852

CALCULATED PROPERTIES

• Acid pKa: 6.8457956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2317717
• LogD (pH = 7.4): 1.62201
• Log P: 2.2505045
• Molar Refractivity: 40.2131 cm^3
• Polarizability: 15.1181755 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3BrClNO

DETAILS

Sigma Aldrich - ADE000592

Other Notes
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