2-chloro-2-iodoacetic acid

• ChemBase ID: 164350
• Molecular Formular: C2H2ClIO2
• Molecular Mass: 220.39355
• Monoisotopic Mass: 219.87880498
• SMILES: C(I)(Cl)C(=O)O
• Canonical SMILES: OC(=O)C(I)Cl
• InChI: InChI=1S/C2H2ClIO2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChIKey: ORHUCRGLFVRTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-iodoacetic acid
• IUPAC Traditional name: chloro(iodo)acetic acid
• Synonyms: 2-Chloro-2-iodoacetic Acid; Chloroiodoacetic Acid

Database IDs

• CAS Number: 53715-09-6
• PubChem SID: 162258485
• PubChem CID: 23426777

CALCULATED PROPERTIES

• Acid pKa: 2.2834103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2566082
• LogD (pH = 7.4): -1.7303092
• Log P: 1.7880673
• Molar Refractivity: 29.9769 cm^3
• Polarizability: 12.513064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C367170

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)