(6-iodopyridin-2-yl)methanol

• ChemBase ID: 21387
• Molecular Formular: C6H6INO
• Molecular Mass: 235.02241
• Monoisotopic Mass: 234.94941182
• SMILES: C(O)c1cccc(n1)I
• Canonical SMILES: OCc1cccc(n1)I
• InChI: InChI=1S/C6H6INO/c7-6-3-1-2-5(4-9)8-6/h1-3,9H,4H2
• InChIKey: VUEZKKXLCULZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-iodopyridin-2-yl)methanol
• IUPAC Traditional name: (6-iodopyridin-2-yl)methanol
• Synonyms: (6-Iodo-pyridin-2-yl)-methanol; (6-Iodo-pyridin-2-yl)-methanol

Database IDs

• CAS Number: 851102-41-5
• MDL Number: MFCD07779512
• PubChem SID: 160984694
• PubChem CID: 24229166

CALCULATED PROPERTIES

• Acid pKa: 14.179132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0312065
• LogD (pH = 7.4): 1.0312272
• Log P: 1.0312276
• Molar Refractivity: 43.2654 cm^3
• Polarizability: 17.244694 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73.5-74.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H6INO

DETAILS

Sigma Aldrich - ADE000341

Other Notes
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