5-chloro-3-iodo-2-methoxypyridine

• ChemBase ID: 54516
• Molecular Formular: C6H5ClINO
• Molecular Mass: 269.46747
• Monoisotopic Mass: 268.91043947
• SMILES: c1(cnc(c(c1)I)OC)Cl
• Canonical SMILES: COc1ncc(cc1I)Cl
• InChI: InChI=1S/C6H5ClINO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3
• InChIKey: OPXAQMQXSBMJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-iodo-2-methoxypyridine
• IUPAC Traditional name: 5-chloro-3-iodo-2-methoxypyridine
• Synonyms: 5-Chloro-3-iodo-2-methoxypyridine; 5-Chloro-3-iodo-2-methoxypyridine

Database IDs

• MDL Number: MFCD18374101
• PubChem SID: 162059279
• PubChem CID: 50989283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7253485
• LogD (pH = 7.4): 2.7253487
• Log P: 2.7253487
• Molar Refractivity: 48.8451 cm^3
• Polarizability: 19.24728 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5ClINO

DETAILS

Sigma Aldrich - ADE000169

Other Notes
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