4-chloro-2-iodopyridin-3-ol

• ChemBase ID: 44865
• Molecular Formular: C5H3ClINO
• Molecular Mass: 255.44089
• Monoisotopic Mass: 254.8947894
• SMILES: c1cnc(c(c1Cl)O)I
• Canonical SMILES: Clc1ccnc(c1O)I
• InChI: InChI=1S/C5H3ClINO/c6-3-1-2-8-5(7)4(3)9/h1-2,9H
• InChIKey: KKNJMBFLGVEVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-iodopyridin-3-ol
• IUPAC Traditional name: 4-chloro-2-iodopyridin-3-ol
• Synonyms: 4-Chloro-2-iodopyridin-3-ol; 4-Chloro-2-iodopyridin-3-ol

Database IDs

• CAS Number: 188057-56-9
• MDL Number: MFCD12922726
• PubChem SID: 162049628
• PubChem CID: 19597665

CALCULATED PROPERTIES

• Acid pKa: 6.10778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.924421
• LogD (pH = 7.4): 0.8741992
• Log P: 2.0175848
• Molar Refractivity: 43.7574 cm^3
• Polarizability: 17.489538 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): C5H3ClINO

DETAILS

Sigma Aldrich - ADE000653

Other Notes
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