2,2-dibromo-2-chloroacetonitrile

• ChemBase ID: 166956
• Molecular Formular: C2Br2ClN
• Molecular Mass: 233.2891
• Monoisotopic Mass: 230.80860069
• SMILES: ClC(Br)(Br)C#N
• Canonical SMILES: N#CC(Br)(Br)Cl
• InChI: InChI=1S/C2Br2ClN/c3-2(4,5)1-6
• InChIKey: RARYQRXQKOVEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-2-chloroacetonitrile
• IUPAC Traditional name: 2,2-dibromo-2-chloroacetonitrile
• Synonyms: 2,2-Dibromo-2-chloroacetonitrile; Dibromochloroacetonitrile

Database IDs

• CAS Number: 144772-39-4
• PubChem SID: 162261089
• PubChem CID: 593015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8877373
• LogD (pH = 7.4): 1.8877373
• Log P: 1.8877373
• Molar Refractivity: 32.7546 cm^3
• Polarizability: 12.531073 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D425200

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)