5-bromo-2-chloropyridin-3-ol

• ChemBase ID: 23769
• Molecular Formular: C5H3BrClNO
• Molecular Mass: 208.44042
• Monoisotopic Mass: 206.9086534
• SMILES: c1(cnc(c(c1)O)Cl)Br
• Canonical SMILES: Brc1cnc(c(c1)O)Cl
• InChI: InChI=1S/C5H3BrClNO/c6-3-1-4(9)5(7)8-2-3/h1-2,9H
• InChIKey: KVDIPLHFSIUSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridin-3-ol
• IUPAC Traditional name: 5-bromo-2-chloropyridin-3-ol
• Synonyms: 5-Bromo-2-chloropyridin-3-ol; 5-Bromo-2-chloro-pyridin-3-ol; 5-Bromo-2-chloro-pyridin-3-ol

Database IDs

• CAS Number: 286946-77-8
• MDL Number: MFCD08688592
• PubChem SID: 160987076
• PubChem CID: 16748106

CALCULATED PROPERTIES

• Acid pKa: 6.6200676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0139747
• LogD (pH = 7.4): 1.2537514
• Log P: 2.0449824
• Molar Refractivity: 39.3709 cm^3
• Polarizability: 15.070826 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3BrClNO

DETAILS

Sigma Aldrich - ADE000395

Other Notes
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