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CS-W001157 4
Total: USD 88.00

2-Bromo-6-(methoxycarbonyl)benzoic acid

  • CAS No. 912457-18-2

  • Cat. No. CS-0041365
  • Purity≥98%
  • MDL No.None

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

2-Bromo-6-(methoxycarbonyl)benzoic acid|CS-0041365

Structure of 912457-18-2

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General Information

  • CAS No. 912457-18-2
  • Cat. No. CS-0041365
  • Purity ≥98%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₇BrO₄
  • Molecular Weight 259.05
  • Synonym(s) None
  • SMILES O=C(O)C1=C(C(OC)=O)C=CC=C1Br

Description

2-Bromo-6-(methoxycarbonyl)benzoic acid features a bromine atom at the 2-position and a methoxycarbonyl group at the 6-position, creating a sterically constrained, electron-deficient aromatic core. This configuration enables direct coupling reactions in late-stage functionalization, particularly in Suzuki-Miyaura and Stille transformations. The carboxylic acid moiety serves as a handle for derivatization via amide or ester formation, facilitating integration into bioactive scaffolds. The molecule exhibits bench-stable handling under standard conditions.

Application

2-Bromo-6-(methoxycarbonyl)benzoic acid serves as a versatile building block in the synthesis of substituted benzoic acid derivatives and heterocyclic scaffolds. Its orthogonal functionality—bromine for cross-coupling and ester for selective hydrolysis or derivatization—enables efficient access to complex molecular architectures. The compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for iterative synthetic sequences in medicinal chemistry and process development workflows.

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-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   63.6
  • LogP   1.9339
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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