2-bromo-2,2-dichloroacetonitrile

• ChemBase ID: 162822
• Molecular Formular: C2BrCl2N
• Molecular Mass: 188.8381
• Monoisotopic Mass: 186.85911637
• SMILES: BrC(Cl)(Cl)C#N
• Canonical SMILES: N#CC(Br)(Cl)Cl
• InChI: InChI=1S/C2BrCl2N/c3-2(4,5)1-6
• InChIKey: XDJVVCPVQOCPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,2-dichloroacetonitrile
• IUPAC Traditional name: 2-bromo-2,2-dichloroacetonitrile
• Synonyms: 2-Bromo-2,2-dichloroacetonitrile; Bromodichloroacetonitrile

Database IDs

• CAS Number: 60523-73-1
• PubChem SID: 162256957
• PubChem CID: 572726

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.7373644
• LogD (pH = 7.4): 1.7373644
• Log P: 1.7373644
• Molar Refractivity: 29.9461 cm^3
• Polarizability: 11.305448 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

DETAILS

Toronto Research Chemicals - B683400

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)