3,5-dichloropyridin-4-ol

• ChemBase ID: 70823
• Molecular Formular: C5H3Cl2NO
• Molecular Mass: 163.98942
• Monoisotopic Mass: 162.95916908
• SMILES: c1c(c(c(cn1)Cl)O)Cl
• Canonical SMILES: Clc1cncc(c1O)Cl
• InChI: InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)
• InChIKey: YKCQWIYRLMNGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyridin-4-ol
• IUPAC Traditional name: 3,5-dichloropyridin-4-ol
• Synonyms: 3,5-Dichloropyridin-4-ol; 3,5-Dichloro-pyridin-4-ol; 3,5-Dichloro-4-hydroxypyridine

Database IDs

• CAS Number: 17228-71-6; 17228-70-5
• MDL Number: MFCD00047448
• PubChem SID: 162036533
• PubChem CID: 87011

CALCULATED PROPERTIES

• Acid pKa: 7.2043705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6517998
• LogD (pH = 7.4): 1.2659752
• Log P: 1.6600974
• Molar Refractivity: 35.4916 cm^3
• Polarizability: 13.975328 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.544

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%