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CAS 306935-58-0

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2H-Benzimidazole, 2,2-dimethyl-5-nitro-, hydrate (1:3)

Description:
2H-Benzimidazole, 2,2-dimethyl-5-nitro-, hydrate (1:3) is a chemical compound characterized by its benzimidazole core structure, which consists of a fused benzene and imidazole ring. The presence of a nitro group at the 5-position and two methyl groups at the 2,2-positions contributes to its unique chemical properties. This compound is typically encountered as a hydrate, indicating that it contains water molecules in its crystalline structure, which can influence its solubility and stability. The nitro group is known for its electron-withdrawing properties, which can affect the reactivity of the compound in various chemical reactions. Additionally, the presence of the dimethyl groups may enhance lipophilicity, potentially impacting biological activity. The compound's CAS number, 306935-58-0, allows for precise identification in chemical databases. Overall, this substance may exhibit interesting pharmacological properties, making it a subject of interest in medicinal chemistry and related fields.
Formula:C9H9N3O2·3H2O
InChI:InChI=1S/C9H9N3O2.3H2O/c1-9(2)10-7-4-3-6(12(13)14)5-8(7)11-9;;;/h3-5H,1-2H3;3*1H2
InChI key:InChIKey=GWTXTYBTWNOIIJ-UHFFFAOYSA-N
SMILES:N(=O)(=O)C1=CC=2C(=NC(C)(C)N2)C=C1.O
Synonyms:
  • 2H-Benzimidazole, 2,2-dimethyl-5-nitro-, trihydrate
  • 2H-Benzimidazole, 2,2-dimethyl-5-nitro-, hydrate (1:3)
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