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CAS 94371-89-8

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Benzene-d5,6,6'-(1,2-ethanediyl-1,1,2,2-d4)bis- (9CI)

Description:
Benzene-d5,6,6'-(1,2-ethanediyl-1,1,2,2-d4)bis-(9CI), with the CAS number 94371-89-8, is a deuterated derivative of benzene, which is a colorless, flammable liquid with a sweet odor. This compound features a benzene ring substituted with a 1,2-ethanediyl group, where the hydrogen atoms have been replaced with deuterium isotopes, enhancing its stability and making it useful in various analytical applications, particularly in nuclear magnetic resonance (NMR) spectroscopy. The presence of deuterium increases the molecular weight and alters the vibrational frequencies of the compound, allowing for more precise measurements in studies involving reaction mechanisms and molecular dynamics. Additionally, the deuterated nature of this compound can improve the solubility and reactivity in certain chemical reactions. Benzene derivatives are widely used in the synthesis of various organic compounds, and the specific isotopic labeling can provide insights into reaction pathways and molecular interactions in complex systems.
Formula:C14D14
InChI:InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D2,12D2
InChI key:QWUWMCYKGHVNAV-BOAKRTBXSA-N
SMILES:[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])C([2H])([2H])C2=C(C(=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H]
Synonyms:
  • Bibenzyl-d14
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