dibromoacetonitrile

Synonyms: "2,2-dibromoacetonitrile", "2,2-dibromoethanenitrile", "2,2-dibromo-acetonitrile".

Source: dibromoacetonitrile is generated as a desinfection by-product, which may be found in drinking water and treated wastewater.

Identifiers:

IUPAC Name: 2,2-dibromoacetonitrile
CAS Number: 3252-43-5
PubChem ID: 18617
InChiKey: NDSBDLSWTGLNQA-UHFFFAOYSA-N
Canonical SMILES: C(#N)C(Br)Br

Structural Properties:

Molecular Formula: C₂HBr₂N
Molecular Weight: 198.845

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 5

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3D structure (.sdf)
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Poon R, Chu I, LeBel G, Yagminas A, Valli VE. 2003. Effects of dibromoacetonitrile on rats following 13-week drinking water exposure. Food Chem Toxicol 41(8):1051-1061. DOI: 10.1016/S0278-6915(03)00042-5. URL: https://www.sciencedirect.com/science/article/pii/S0278691503000425.