5-bromo-2-ethoxy-3-iodopyridine

• ChemBase ID: 23720
• Molecular Formular: C7H7BrINO
• Molecular Mass: 327.94505
• Monoisotopic Mass: 326.87557385
• SMILES: c1(cnc(c(c1)I)OCC)Br
• Canonical SMILES: CCOc1ncc(cc1I)Br
• InChI: InChI=1S/C7H7BrINO/c1-2-11-7-6(9)3-5(8)4-10-7/h3-4H,2H2,1H3
• InChIKey: KLZXHRLOSHLEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxy-3-iodopyridine
• IUPAC Traditional name: 5-bromo-2-ethoxy-3-iodopyridine
• Synonyms: 5-Bromo-2-ethoxy-3-iodo-pyridine; 5-Bromo-2-ethoxy-3-iodo-pyridine

Database IDs

• CAS Number: 848243-20-9
• MDL Number: MFCD07366718
• PubChem SID: 160987027
• PubChem CID: 17750188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.246864
• LogD (pH = 7.4): 3.2468648
• Log P: 3.2468648
• Molar Refractivity: 56.4117 cm^3
• Polarizability: 22.157162 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H7BrINO

DETAILS

Sigma Aldrich - ADE000300

Other Notes
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