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CS-W001157 4
Total: USD 88.00

4-Bromo-3-cyanobenzoic acid

  • CAS No. 887757-25-7

  • Cat. No. CS-W005227
  • Purity≥97%
  • MDL No.MFCD11977390

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

4-Bromo-3-cyanobenzoic acid|CS-W005227

Structure of 887757-25-7

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General Information

  • CAS No. 887757-25-7
  • Cat. No. CS-W005227
  • Purity ≥97%
  • MDL No. MFCD11977390
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₄BrNO₂
  • Molecular Weight 226.03
  • Synonym(s) BENZOIC ACID, 4-BROMO-3-CYANO-
  • SMILES O=C(O)C1=CC=C(Br)C(C#N)=C1

Description

4-Bromo-3-cyanobenzoic acid features a bromine atom at the 4-position and a cyano group at the 3-position, both strategically positioned relative to the carboxylic acid. This arrangement enables selective coupling reactions in synthetic pathways. The molecule combines electron-withdrawing functionalities with enhanced stability under standard conditions.

Application

4-Bromo-3-cyanobenzoic acid serves as a versatile building block in medicinal chemistry and materials science, enabling efficient access to functionalized heterocycles and bioactive scaffolds. Its orthogonal functionality—bromine for cross-coupling, nitrile for transformation to amides or carboxylic acids, and carboxylic acid for derivatization—facilitates modular synthesis. The compound exhibits excellent bench stability and is readily purified by recrystallization, supporting scalable applications in API development and target-oriented synthesis.

Synthesis

  • Route1
    • In-stock
      3-Amino-4-bromobenzoic acid|CS-W014872
      2840-29-1
    • null|null
      544-92-3
    • ~32%
    • In-stock
      4-Bromo-3-cyanobenzoic acid|CS-W005227
      887757-25-7

    References

    • WAKAMOTO PHARMACEUTICAL CO., LTD. Patent: WO2006/51851 A1, 2006 ; Location in patent: Page/Page column 61-62 ;
  • Route2

    References

    • Schoepff Chemische Berichte, 1891 , vol. 24, p. 3768

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 : P260-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P332+P313-P337+P313-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   61.09
  • LogP   2.01898
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   1

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