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CS-W001157 4
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Dimethyl 5-ethynylisophthalate

  • CAS No. 313648-56-5

  • Cat. No. CS-0110870
  • Purity≥95%
  • MDL No.MFCD14635808

*For research and further manufacturing use only, not for direct human use.

Dimethyl 5-ethynylisophthalate|CS-0110870

Structure of 313648-56-5

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General Information

  • CAS No. 313648-56-5
  • Cat. No. CS-0110870
  • Purity ≥95%
  • MDL No. MFCD14635808
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₂H₁₀O₄
  • Molecular Weight 218.21
  • Synonym(s) Dimethyl 5-ethynylbenzene-1,3-dioate
  • SMILES O=C(OC)C1=CC(C#C)=CC(=C1)C(=O)OC

Description

Dimethyl 5-ethynylisophthalate features a rigid, electron-deficient aromatic core with a terminal alkyne group positioned para to both ester functionalities. This configuration enables efficient copper-catalyzed click reactions and facilitates incorporation into functional polymers or bioconjugates under mild conditions. The molecule exhibits excellent stability during storage and handling, making it well-suited for use in modular synthesis workflows.

Application

Dimethyl 5-ethynylisophthalate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized aromatic scaffolds via transition-metal-catalyzed coupling reactions. The terminal alkyne moiety facilitates reliable Sonogashira and Glaser-type couplings, while the ester groups offer orthogonal reactivity for further derivatization. Its bench-stable nature and straightforward purification make it well-suited for multi-step synthesis, particularly in the construction of conjugated systems and heterocyclic frameworks relevant to medicinal chemistry and materials science.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302
Precautionary Statements : P261-P280-P304+P340

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Computational Chemistry Data

  • TPSA   52.6
  • LogP   1.2411
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   2

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