4-(benzyloxy)-3-iodopyridine

• ChemBase ID: 50559
• Molecular Formular: C12H10INO
• Molecular Mass: 311.11837
• Monoisotopic Mass: 310.98071195
• SMILES: c1cncc(c1OCc1ccccc1)I
• Canonical SMILES: Ic1cnccc1OCc1ccccc1
• InChI: InChI=1S/C12H10INO/c13-11-8-14-7-6-12(11)15-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: RDHGYZCSPVQORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-iodopyridine
• IUPAC Traditional name: 4-(benzyloxy)-3-iodopyridine
• Synonyms: 4-(Benzyloxy)-3-iodopyridine; 4-(Benzyloxy)-3-iodopyridine

Database IDs

• MDL Number: MFCD13563044
• PubChem SID: 162055322
• PubChem CID: 46318106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1614394
• LogD (pH = 7.4): 3.2500308
• Log P: 3.2513196
• Molar Refractivity: 68.3394 cm^3
• Polarizability: 26.610367 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10INO

DETAILS

Sigma Aldrich - ADE000747

Other Notes
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