tribromoacetonitrile

• ChemBase ID: 178810
• Molecular Formular: C2Br3N
• Molecular Mass: 277.7401
• Monoisotopic Mass: 274.75808501
• SMILES: C(Br)(Br)(Br)C#N
• Canonical SMILES: N#CC(Br)(Br)Br
• InChI: InChI=1S/C2Br3N/c3-2(4,5)1-6
• InChIKey: WDNIHYDTZZOFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tribromoacetonitrile
• IUPAC Traditional name: tribromoacetonitrile
• Synonyms: 2,2,2-Tribromoacetonitrile; Tribromoacetonitrile

Database IDs

• CAS Number: 75519-19-6
• PubChem SID: 164234720
• PubChem CID: 3852893

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.03811
• LogD (pH = 7.4): 2.03811
• Log P: 2.03811
• Molar Refractivity: 35.5631 cm^3
• Polarizability: 13.786952 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T771700

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)