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CS-W001157 4
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4-Bromo-2-(methylsulfonyl)benzoic acid

  • CAS No. 142994-02-3

  • Cat. No. CS-0067989
  • Molecule weight279.11
  • Purity≥98%
  • MDL No.MFCD04037926

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

4-Bromo-2-(methylsulfonyl)benzoic acid|CS-0067989

Structure of 142994-02-3

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General Information

  • CAS No. 142994-02-3
  • Cat. No. CS-0067989
  • Purity ≥98%
  • MDL No. MFCD04037926
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇BrO₄S
  • Molecular Weight 279.11
  • Synonym(s) 5-Bromo-2-carboxyphenyl methyl sulphone
  • SMILES O=C(O)C1=CC=C(Br)C=C1S(=O)(C)=O

Description

4-Bromo-2-(methylsulfonyl)benzoic acid features a bromine atom at the para position relative to the carboxylic acid, paired with a sterically hindered methylsulfonyl group ortho to the acid. This combination imparts enhanced metabolic stability and solubility under standard conditions. The molecule integrates readily into coupling reactions and serves as a key building block for bioactive molecules in medicinal chemistry.

Application

4-Bromo-2-(methylsulfonyl)benzoic acid serves as a versatile building block in medicinal chemistry and process development, enabling direct incorporation into biaryl scaffolds via palladium-catalyzed cross-coupling reactions. The carboxylic acid group facilitates derivatization through amide, ester, or acyl chloride formation, while the bromo and methylsulfonyl functionalities provide orthogonal handles for further functionalization. Its bench-stable solid form and high purity support reliable handling and reproducible synthesis in multi-step routes.

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+H312+H332-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   71.44
  • LogP   1.5508
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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