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CS-W001157 4
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5-Bromo-2-fluoro-4-methylbenzoic acid

  • CAS No. 515135-65-6

  • Cat. No. CS-0096422
  • Purity≥96%
  • MDL No.None

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

5-Bromo-2-fluoro-4-methylbenzoic acid|CS-0096422

Structure of 515135-65-6

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General Information

  • CAS No. 515135-65-6
  • Cat. No. CS-0096422
  • Purity ≥96%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆BrFO₂
  • Molecular Weight 233.03
  • Synonym(s) 5-Bromo-4-methyl-2-fluorobenzoic acid
  • SMILES O=C(O)C1=CC(Br)=C(C)C=C1F

Description

5-Bromo-2-fluoro-4-methylbenzoic acid features a strategically positioned bromine, fluorine, and methyl group on the aromatic ring, enabling selective functionalization in medicinal chemistry. The carboxylic acid moiety provides a robust anchor for conjugation, while the electron-withdrawing halogens enhance reactivity in cross-coupling transformations under standard conditions.

Application

5-Bromo-2-fluoro-4-methylbenzoic acid serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling direct incorporation into heterocyclic scaffolds via standard coupling reactions. Its ortho-fluoro and meta-bromo substituents provide orthogonal reactivity for palladium-catalyzed cross-coupling, while the carboxylic acid group facilitates amidation, esterification, and derivatization under mild conditions. The methyl group enhances metabolic stability and modulates electronic properties. Bench-stable and readily purified by recrystallization, it functions efficiently in multi-step syntheses requiring precise substitution patterns.

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   37.3
  • LogP   2.59482
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   1

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