2-chloro-6-(hydroxymethyl)-4-iodopyridin-3-ol

• ChemBase ID: 43599
• Molecular Formular: C6H5ClINO2
• Molecular Mass: 285.46687
• Monoisotopic Mass: 284.90535409
• SMILES: c1(c(c(cc(n1)CO)I)O)Cl
• Canonical SMILES: OCc1cc(I)c(c(n1)Cl)O
• InChI: InChI=1S/C6H5ClINO2/c7-6-5(11)4(8)1-3(2-10)9-6/h1,10-11H,2H2
• InChIKey: QZHXIGDVIINLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(hydroxymethyl)-4-iodopyridin-3-ol
• IUPAC Traditional name: 2-chloro-6-(hydroxymethyl)-4-iodopyridin-3-ol
• Synonyms: 2-Chloro-6-(hydroxymethyl)-4-iodo-3-pyridinol; 6-Chloro-5-hydroxy-4-iodopyridine-2-methanol; 2-Chloro-3-hydroxy-6-(hydroxymethyl)-4-iodopyridine; 2-Chloro-6-(hydroxymethyl)-4-iodo-3-pyridinol; 2-Chloro-6-(hydroxymethyl)-4-iodopyridin-3-ol; 2-Chloro-3-hydroxy-6-(hydroxymethyl)-4-iodopyridine

Database IDs

• CAS Number: 208519-37-3
• MDL Number: MFCD12498692
• PubChem SID: 162048362
• PubChem CID: 10684568

CALCULATED PROPERTIES

• Acid pKa: 6.169034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4372327
• LogD (pH = 7.4): 0.41377255
• Log P: 1.5192965
• Molar Refractivity: 51.4043 cm^3
• Polarizability: 19.971447 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C; 145-150 °C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C6H5ClINO2

DETAILS

Sigma Aldrich - 740454

Packaging
1 g in glass bottle