3-iodo-4-methoxybenzonitrile

• ChemBase ID: 90924
• Molecular Formular: C8H6INO
• Molecular Mass: 259.04381
• Monoisotopic Mass: 258.94941182
• SMILES: O(c1c(cc(cc1)C#N)I)C
• Canonical SMILES: N#Cc1ccc(c(c1)I)OC
• InChI: InChI=1S/C8H6INO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
• InChIKey: DYNJBBWJVQMTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methoxybenzonitrile
• IUPAC Traditional name: 3-iodo-4-methoxybenzonitrile
• Synonyms: 4-Cyano-2-iodoanisole; 3-Iodo-p-anisonitrile; 3-Iodo-4-methoxybenzonitrile

Database IDs

• CAS Number: 82504-06-1
• PubChem SID: 162077628
• PubChem CID: 19895654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6006153
• LogD (pH = 7.4): 2.6006153
• Log P: 2.6006153
• Molar Refractivity: 51.6053 cm^3
• Polarizability: 19.890694 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive