2,6-diiodo-3-methoxypyridine

• ChemBase ID: 32539
• Molecular Formular: C6H5I2NO
• Molecular Mass: 360.91894
• Monoisotopic Mass: 360.84605979
• SMILES: c1c(nc(c(c1)OC)I)I
• Canonical SMILES: COc1ccc(nc1I)I
• InChI: InChI=1S/C6H5I2NO/c1-10-4-2-3-5(7)9-6(4)8/h2-3H,1H3
• InChIKey: JMICSTQRCNYRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diiodo-3-methoxypyridine
• IUPAC Traditional name: 2,6-diiodo-3-methoxypyridine
• Synonyms: 2,6-Diiodo-3-methoxypyridine; 2,6-Diiodo-3-methoxypyridine

Database IDs

• CAS Number: 437709-98-3
• MDL Number: MFCD11857683
• PubChem SID: 160995846
• PubChem CID: 11739913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5209663
• LogD (pH = 7.4): 2.5209663
• Log P: 2.5209663
• Molar Refractivity: 56.5055 cm^3
• Polarizability: 22.922424 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C6H5I2NO

DETAILS

Sigma Aldrich - ADE000548

Other Notes
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