2,5-dichloropyridin-3-ol

• ChemBase ID: 54532
• Molecular Formular: C5H3Cl2NO
• Molecular Mass: 163.98942
• Monoisotopic Mass: 162.95916908
• SMILES: c1(cnc(c(c1)O)Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1)O)Cl
• InChI: InChI=1S/C5H3Cl2NO/c6-3-1-4(9)5(7)8-2-3/h1-2,9H
• InChIKey: UZTLKHQBGBOLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropyridin-3-ol
• IUPAC Traditional name: 2,5-dichloropyridin-3-ol
• Synonyms: 2,5-Dichloropyridin-3-ol; 2,5-Dichloro-3-hydroxypyridine; 2,5-Dichloropyridin-3-ol

Database IDs

• CAS Number: 53335-73-2
• MDL Number: MFCD13185537
• PubChem SID: 162059295
• PubChem CID: 9898917

CALCULATED PROPERTIES

• Acid pKa: 6.563674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.845153
• LogD (pH = 7.4): 1.047928
• Log P: 1.8802747
• Molar Refractivity: 36.5529 cm^3
• Polarizability: 14.000341 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): C5H3Cl2NO

DETAILS

Sigma Aldrich - ADE000179

Other Notes
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