2,2-diiodoacetic acid

• ChemBase ID: 167484
• Molecular Formular: C2H2I2O2
• Molecular Mass: 311.84502
• Monoisotopic Mass: 311.8144253
• SMILES: IC(I)C(=O)O
• Canonical SMILES: IC(C(=O)O)I
• InChI: InChI=1S/C2H2I2O2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChIKey: BQAMFNQVNXPFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diiodoacetic acid
• IUPAC Traditional name: diiodoacetic acid
• Synonyms: 2,2-Diiodoacetic Acid; Diiodoacetic Acid

Database IDs

• CAS Number: 598-89-0
• PubChem SID: 162261617
• PubChem CID: 14795000

CALCULATED PROPERTIES

• Acid pKa: 2.2863235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8464311
• LogD (pH = 7.4): -1.3220185
• Log P: 2.1962843
• Molar Refractivity: 38.3075 cm^3
• Polarizability: 16.081137 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D446535

A byproduct formed in waters treated with chlorine and iodine.

REFERENCES

• Bull, R., et al.: Toxicol. Appl. Pharmacol., 182, 55 (2002)
• Mitch, W., et al.: Water Sci. Technol., 2, 191 (2002)