2-iodo-5-methoxybenzonitrile

• ChemBase ID: 292374
• Molecular Formular: C8H6INO
• Molecular Mass: 259.04381
• Monoisotopic Mass: 258.94941182
• SMILES: COc1cc(C#N)c(I)cc1
• Canonical SMILES: COc1ccc(c(c1)C#N)I
• InChI: InChI=1S/C8H6INO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
• InChIKey: XRPKJMRKCGAGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-methoxybenzonitrile
• IUPAC Traditional name: 2-iodo-5-methoxybenzonitrile
• Synonyms: 2-Iodo-5-methoxybenzonitrile

Database IDs

• CAS Number: 725715-08-2
• PubChem SID: 180677905
• PubChem CID: 70701072

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: 19.886436 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%