2-chloro-6-iodopyridin-3-ol

• ChemBase ID: 43598
• Molecular Formular: C5H3ClINO
• Molecular Mass: 255.44089
• Monoisotopic Mass: 254.8947894
• SMILES: n1c(c(ccc1I)O)Cl
• Canonical SMILES: Ic1ccc(c(n1)Cl)O
• InChI: InChI=1S/C5H3ClINO/c6-5-3(9)1-2-4(7)8-5/h1-2,9H
• InChIKey: WQSIHSWWVYQVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-iodopyridin-3-ol
• IUPAC Traditional name: 2-chloro-6-iodopyridin-3-ol
• Synonyms: 2-Chloro-3-hydroxy-6-iodopyridine; 2-Chloro-6-iodo-3-pyridinol

Database IDs

• CAS Number: 185220-68-2
• MDL Number: MFCD10566651
• PubChem SID: 162048361
• PubChem CID: 10777417

CALCULATED PROPERTIES

• Acid pKa: 6.8540783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.219375
• LogD (pH = 7.4): 1.6150937
• Log P: 2.237762
• Molar Refractivity: 44.8187 cm^3
• Polarizability: 17.529318 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-145 °C; 142 - 143 °C; 142-143°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: >95%; >97%; 97%
• Empirical Formula (Hill Notation): C5H3ClINO

DETAILS

Sigma Aldrich - 734497

Packaging
1 g in glass bottle