2-chloro-3-iodo-4-methylpyridine

• ChemBase ID: 50864
• Molecular Formular: C6H5ClIN
• Molecular Mass: 253.46807
• Monoisotopic Mass: 252.91552485
• SMILES: c1cnc(c(c1C)I)Cl
• Canonical SMILES: Cc1ccnc(c1I)Cl
• InChI: InChI=1S/C6H5ClIN/c1-4-2-3-9-6(7)5(4)8/h2-3H,1H3
• InChIKey: ZWXCPWVRUTYWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-iodo-4-methylpyridine
• IUPAC Traditional name: 2-chloro-3-iodo-4-methylpyridine
• Synonyms: 2-Chloro-3-iodo-4-methylpyridine

Database IDs

• CAS Number: 926922-28-3
• MDL Number: MFCD11878566
• PubChem SID: 162055627
• PubChem CID: 45108207

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0221555
• LogD (pH = 7.4): 3.022161
• Log P: 3.022161
• Molar Refractivity: 48.1709 cm^3
• Polarizability: 18.449673 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%