4-iodo-3-methoxyaniline dihydrochloride

• ChemBase ID: 262909
• Molecular Formular: C7H10Cl2INO
• Molecular Mass: 321.97087
• Monoisotopic Mass: 320.91841731
• SMILES: c1(cc(N)ccc1I)OC.Cl.Cl
• Canonical SMILES: COc1cc(N)ccc1I.Cl.Cl
• InChI: InChI=1S/C7H8INO.2ClH/c1-10-7-4-5(9)2-3-6(7)8;;/h2-4H,9H2,1H3;2*1H
• InChIKey: ZMCBZFIBMJAIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-methoxyaniline dihydrochloride
• IUPAC Traditional name: 4-iodo-3-methoxyaniline dihydrochloride
• Synonyms: 4-iodo-3-methoxyaniline dihydrochloride

Database IDs

• MDL Number: MFCD13195919
• PubChem SID: 164318819
• PubChem CID: 45792196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9120347
• LogD (pH = 7.4): 1.9155481
• Log P: 1.915593
• Molar Refractivity: 50.5841 cm^3
• Polarizability: 19.196985 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%