3-(benzyloxy)-2-bromo-4,6-diiodopyridine

• ChemBase ID: 50968
• Molecular Formular: C12H8BrI2NO
• Molecular Mass: 515.91096
• Monoisotopic Mass: 514.78787188
• SMILES: c1(c(nc(cc1I)I)Br)OCc1ccccc1
• Canonical SMILES: Ic1cc(I)c(c(n1)Br)OCc1ccccc1
• InChI: InChI=1S/C12H8BrI2NO/c13-12-11(9(14)6-10(15)16-12)17-7-8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: JAWFFRMFLICJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-bromo-4,6-diiodopyridine
• IUPAC Traditional name: 3-(benzyloxy)-2-bromo-4,6-diiodopyridine
• Synonyms: 3-(Benzyloxy)-2-bromo-4,6-diiodopyridine; 3-(Benzyloxy)-2-bromo-4,6-diiodopyridine 95+%; Benzyl 2-bromo-4,6-diiodopyridin-3-yl ether

Database IDs

• MDL Number: MFCD14584794
• PubChem SID: 162055731
• PubChem CID: 49757506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1871266
• LogD (pH = 7.4): 5.1871266
• Log P: 5.1871266
• Molar Refractivity: 89.875 cm^3
• Polarizability: 35.23427 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%