2,4,6-triiodobenzene-1,3-diol

• ChemBase ID: 54754
• Molecular Formular: C6H3I3O2
• Molecular Mass: 487.80023
• Monoisotopic Mass: 487.72672334
• SMILES: c1(c(c(cc(c1O)I)I)O)I
• Canonical SMILES: Ic1cc(I)c(c(c1O)I)O
• InChI: InChI=1S/C6H3I3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H
• InChIKey: XKFZYVWWXHCHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-triiodobenzene-1,3-diol
• IUPAC Traditional name: 2,4,6-triiodobenzene-1,3-diol
• Synonyms: 2,4,6-Triiodo-1,3-benzenediol

Database IDs

• CAS Number: 19403-92-0
• MDL Number: MFCD00463616
• PubChem SID: 162059517
• PubChem CID: 152256

CALCULATED PROPERTIES

• Acid pKa: 6.6165056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1211348
• LogD (pH = 7.4): 3.2540567
• Log P: 4.1529484
• Molar Refractivity: 70.1073 cm^3
• Polarizability: 28.080809 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false