2-chloro-3-iodo-5-methylpyridine

• ChemBase ID: 50543
• Molecular Formular: C6H5ClIN
• Molecular Mass: 253.46807
• Monoisotopic Mass: 252.91552485
• SMILES: c1(cnc(c(c1)I)Cl)C
• Canonical SMILES: Cc1cnc(c(c1)I)Cl
• InChI: InChI=1S/C6H5ClIN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3
• InChIKey: RBZFLTOFXAWOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59782-91-1
• MDL Number: MFCD09839273
• PubChem SID: 162055306
• PubChem CID: 29919374

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0221593
• LogD (pH = 7.4): 3.022161
• Log P: 3.022161
• Molar Refractivity: 48.1709 cm^3
• Polarizability: 18.446684 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5ClIN

DETAILS

Sigma Aldrich - ADE000728

Other Notes
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