2-chloro-4,6-diiodo-3-methoxypyridine

• ChemBase ID: 50966
• Molecular Formular: C6H4ClI2NO
• Molecular Mass: 395.364
• Monoisotopic Mass: 394.80708743
• SMILES: n1c(c(c(cc1I)I)OC)Cl
• Canonical SMILES: COc1c(I)cc(nc1Cl)I
• InChI: InChI=1S/C6H4ClI2NO/c1-11-5-3(8)2-4(9)10-6(5)7/h2H,1H3
• InChIKey: KDGNLHUMFQGFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-diiodo-3-methoxypyridine
• IUPAC Traditional name: 2-chloro-4,6-diiodo-3-methoxypyridine
• Synonyms: 2-Chloro-4,6-diiodo-3-methoxypyridine

Database IDs

• MDL Number: MFCD14584792
• PubChem SID: 162055729
• PubChem CID: 50853143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3126006
• LogD (pH = 7.4): 3.3126006
• Log P: 3.3126006
• Molar Refractivity: 62.6635 cm^3
• Polarizability: 24.933779 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%