2,4,6-triiodoaniline

• ChemBase ID: 229683
• Molecular Formular: C6H4I3N
• Molecular Mass: 470.81607
• Monoisotopic Mass: 470.74779313
• SMILES: c1(c(cc(cc1I)I)I)N
• Canonical SMILES: Ic1cc(I)c(c(c1)I)N
• InChI: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• InChIKey: GNOYQZRQXNVAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-triiodoaniline
• IUPAC Traditional name: 2,4,6-triiodoaniline
• Synonyms: 2,4,6-Triiodo-phenylamine

Database IDs

• CAS Number: 24154-37-8
• MDL Number: MFCD00822650
• PubChem SID: 164285593
• PubChem CID: 222556

CALCULATED PROPERTIES

• Acid pKa: 19.414883
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9310155
• LogD (pH = 7.4): 3.9311516
• Log P: 3.9311533
• Molar Refractivity: 70.8459 cm^3
• Polarizability: 27.738062 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 4.696

Product Information

• Purity: 95%