3-iodo-4-methoxyaniline hydrochloride

• ChemBase ID: 89804
• Molecular Formular: C7H9ClINO
• Molecular Mass: 285.50993
• Monoisotopic Mass: 284.94173959
• SMILES: Nc1cc(c(cc1)OC)I.Cl
• Canonical SMILES: COc1ccc(cc1I)N.Cl
• InChI: InChI=1S/C7H8INO.ClH/c1-10-7-3-2-5(9)4-6(7)8;/h2-4H,9H2,1H3;1H
• InChIKey: SLPNYLFTKXGWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methoxyaniline hydrochloride
• IUPAC Traditional name: 3-iodo-4-methoxyaniline hydrochloride
• Synonyms: 3-Iodo-4-methoxyaniline HCl; 3-Iodo-4-methoxyaniline hydrochloride

Database IDs

• CAS Number: 261173-06-2
• MDL Number: MFCD07780727
• PubChem SID: 162076660
• PubChem CID: 24721225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8873143
• LogD (pH = 7.4): 1.9152253
• Log P: 1.915593
• Molar Refractivity: 50.5841 cm^3
• Polarizability: 19.196215 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%