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CS-W001157 4
Total: USD 88.00

2-Cyanobenzoic acid

  • CAS No. 3839-22-3

  • Cat. No. CS-0112283
  • Purity≥96%
  • MDL No.MFCD00045796

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

2-Cyanobenzoic acid|CS-0112283

Structure of 3839-22-3

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General Information

  • CAS No. 3839-22-3
  • Cat. No. CS-0112283
  • Purity ≥96%
  • MDL No. MFCD00045796
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅NO₂
  • Molecular Weight 147.13
  • Synonym(s) O-CYANOBENZOIC ACID
  • SMILES O=C(O)C1=CC=CC=C1C#N

Description

2-Cyanobenzoic acid features a strategically positioned cyano group ortho to the carboxylic acid, enhancing electrophilicity and enabling selective coupling reactions. This arrangement promotes efficient integration into heterocyclic systems and facilitates conjugation in materials chemistry applications.

Application

2-Cyanobenzoic acid serves as a versatile building block in synthetic organic chemistry, enabling direct access to benzimidazole and quinoline scaffolds via cyclization reactions. Its ortho-cyano and carboxylic acid functionalities offer complementary reactivity for sequential transformations, including amide formation, esterification, and transition-metal-catalyzed coupling processes. The molecule exhibits good bench stability and facilitates straightforward purification, making it well-suited for iterative synthesis workflows in medicinal chemistry and process development.

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 3439
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301-H315-H319-H335
Precautionary Statements : P264-P270-P330-P405-P501

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Computational Chemistry Data

  • TPSA   61.09
  • LogP   1.25648
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   1

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