4-iodo-2-methoxypyridine

• ChemBase ID: 69022
• Molecular Formular: C6H6INO
• Molecular Mass: 235.02241
• Monoisotopic Mass: 234.94941182
• SMILES: c1(cc(ccn1)I)OC
• Canonical SMILES: COc1cc(I)ccn1
• InChI: InChI=1S/C6H6INO/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3
• InChIKey: JWIBTPMTSDSVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-methoxypyridine
• IUPAC Traditional name: 4-iodo-2-methoxypyridine
• Synonyms: 4-Iodo-2-methoxypyridine

Database IDs

• CAS Number: 98197-72-9
• MDL Number: MFCD08277272
• PubChem SID: 162034751
• PubChem CID: 15019795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.121207
• LogD (pH = 7.4): 2.1213028
• Log P: 2.121304
• Molar Refractivity: 44.0403 cm^3
• Polarizability: 17.222208 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: 95+%; 96%