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CAS 97781-16-3

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2-acetoxy-3,4,5,6-tetradeuterio-benzoic acid

Description:
2-Acetoxy-3,4,5,6-tetradeuterio-benzoic acid is a deuterated derivative of benzoic acid, characterized by the presence of an acetoxy group and multiple deuterium atoms replacing hydrogen atoms in the benzene ring. The incorporation of deuterium, a stable isotope of hydrogen, enhances the compound's utility in various analytical techniques, particularly in nuclear magnetic resonance (NMR) spectroscopy, where it can provide clearer spectral data due to reduced overlap with hydrogen signals. This compound is likely to exhibit similar chemical properties to its non-deuterated counterpart, including acidity and reactivity, but with altered kinetic and thermodynamic behaviors due to the mass difference of deuterium. The acetoxy group contributes to the compound's solubility and reactivity, making it a useful intermediate in organic synthesis. Additionally, the presence of deuterium can influence the compound's biological activity and metabolic pathways, making it of interest in pharmacological studies. Overall, 2-acetoxy-3,4,5,6-tetradeuterio-benzoic acid serves as a valuable tool in both synthetic and analytical chemistry.
Formula:C9H4D4O4
InChI:InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/i2D,3D,4D,5D
SMILES:CC(=O)Oc1c(c(c(c(c1C(=O)O)[2H])[2H])[2H])[2H]
Synonyms:
  • 2-Acetoxy(< sup> 2< /sup> H< sub> 4< /sub> )benzoic acid
  • Benzoic-2,3,4,5-D< Sub> 4< /Sub> Acid, 6-(Acetyloxy)-
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