2-bromo-2-iodoacetic acid

• ChemBase ID: 162930
• Molecular Formular: C2H2BrIO2
• Molecular Mass: 264.84455
• Monoisotopic Mass: 263.8282893
• SMILES: C(I)(Br)C(=O)O
• Canonical SMILES: OC(=O)C(I)Br
• InChI: InChI=1S/C2H2BrIO2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChIKey: PMJXOVYMFHLFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-iodoacetic acid
• IUPAC Traditional name: bromo(iodo)acetic acid
• Synonyms: 2-Bromo-2-iodoacetic Acid; Bromoiodoacetic Acid

Database IDs

• CAS Number: 71815-43-5
• PubChem SID: 162257065
• PubChem CID: 56935838

CALCULATED PROPERTIES

• Acid pKa: 1.9385165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2707072
• LogD (pH = 7.4): -1.5508571
• Log P: 1.9735626
• Molar Refractivity: 32.9604 cm^3
• Polarizability: 13.743461 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B684625

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)