5-bromo-3-iodo-2-(propan-2-yloxy)pyridine

• ChemBase ID: 23721
• Molecular Formular: C8H9BrINO
• Molecular Mass: 341.97163
• Monoisotopic Mass: 340.89122391
• SMILES: c1(cnc(c(c1)I)OC(C)C)Br
• Canonical SMILES: CC(Oc1ncc(cc1I)Br)C
• InChI: InChI=1S/C8H9BrINO/c1-5(2)12-8-7(10)3-6(9)4-11-8/h3-5H,1-2H3
• InChIKey: DEVYFRFVAOVGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-iodo-2-(propan-2-yloxy)pyridine
• IUPAC Traditional name: 5-bromo-3-iodo-2-isopropoxypyridine
• Synonyms: 5-Bromo-3-iodo-2-isopropoxy-pyridine; 5-Bromo-3-iodo-2-isopropoxy-pyridine

Database IDs

• CAS Number: 848243-21-0
• MDL Number: MFCD07366719
• PubChem SID: 160987028
• PubChem CID: 17750189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6634393
• LogD (pH = 7.4): 3.6634398
• Log P: 3.6634398
• Molar Refractivity: 60.8305 cm^3
• Polarizability: 23.930067 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): C8H9BrINO

DETAILS

Sigma Aldrich - ADE000301

Other Notes
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