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CS-W001157 4
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4-Ethynyl-3-methylbenzoic acid

  • CAS No. 1357281-69-6

  • Cat. No. CS-0160825
  • Molecule weight160.17
  • Purity≥98%
  • MDL No.MFCD23163110

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

4-Ethynyl-3-methylbenzoic acid|CS-0160825

Structure of 1357281-69-6

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General Information

  • CAS No. 1357281-69-6
  • Cat. No. CS-0160825
  • Purity ≥98%
  • MDL No. MFCD23163110
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₈O₂
  • Molecular Weight 160.17
  • Synonym(s) None
  • SMILES O=C(O)C1=CC=C(C#C)C(C)=C1

Description

4-Ethynyl-3-methylbenzoic acid features a conjugated alkyne group flanked by electron-rich aromatic and methyl substituents, enabling efficient copper-catalyzed coupling reactions. This bench-stable, moisture-tolerant reagent integrates readily into bioconjugation workflows and modular synthesis platforms, delivering high functional group compatibility and clean reaction profiles under standard conditions.

Application

4-Ethynyl-3-methylbenzoic acid serves as a versatile building block for constructing functionalized aromatic scaffolds via palladium-catalyzed coupling reactions. The conjugated alkyne and carboxylic acid functionalities enable efficient derivatization through Sonogashira coupling, esterification, or amide formation, while the methyl group provides moderate steric and electronic modulation. Bench-stable and readily purified by recrystallization, it facilitates streamlined synthesis of bioactive molecules and advanced intermediates in medicinal chemistry and materials science.

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   1.67452
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   1

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