3-iodo-4-methoxypyridine

• ChemBase ID: 44863
• Molecular Formular: C6H6INO
• Molecular Mass: 235.02241
• Monoisotopic Mass: 234.94941182
• SMILES: c1cncc(c1OC)I
• Canonical SMILES: COc1ccncc1I
• InChI: InChI=1S/C6H6INO/c1-9-6-2-3-8-4-5(6)7/h2-4H,1H3
• InChIKey: WZAPSURIRLYQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methoxypyridine
• IUPAC Traditional name: 3-iodo-4-methoxypyridine
• Synonyms: 3-Iodo-4-methoxypyridine; 3-Iodo-4-methoxypyridine

Database IDs

• CAS Number: 89640-55-1
• MDL Number: MFCD01416617
• PubChem SID: 162049626
• PubChem CID: 902131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4246112
• LogD (pH = 7.4): 1.5253527
• Log P: 1.5268466
• Molar Refractivity: 43.7268 cm^3
• Polarizability: 17.232796 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H6INO

DETAILS

Sigma Aldrich - ADE000651

Other Notes
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