triiodoacetic acid

• ChemBase ID: 179147
• Molecular Formular: C2HI3O2
• Molecular Mass: 437.74155
• Monoisotopic Mass: 437.71107327
• SMILES: C(=O)(O)C(I)(I)I
• Canonical SMILES: OC(=O)C(I)(I)I
• InChI: InChI=1S/C2HI3O2/c3-2(4,5)1(6)7/h(H,6,7)
• InChIKey: WWHZZMHPRRFPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triiodoacetic acid
• IUPAC Traditional name: triiodoacetic acid
• Synonyms: 2,2,2-Triiodoacetic Acid; Triiododoacetic Acid; Triiodoacetic Acid (90%)

Database IDs

• CAS Number: 594-68-3
• PubChem SID: 164235057
• PubChem CID: 68988

CALCULATED PROPERTIES

• Acid pKa: 1.5154227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4072655
• LogD (pH = 7.4): 0.27867585
• Log P: 3.806231
• Molar Refractivity: 52.0206 cm^3
• Polarizability: 21.682789 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Dark Brown Solid
• Melting Point: 75-78°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T795275

Disinfection byproducts (DBPs) produced in the chlorination or chloramination of drinking water.

REFERENCES

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