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Methyl 4-bromo-2-fluoro-6-methylbenzoate

  • CAS No. 1427409-40-2

  • Cat. No. CS-0139652
  • Purity≥96%
  • MDL No.None

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

Methyl 4-bromo-2-fluoro-6-methylbenzoate|CS-0139652

Structure of 1427409-40-2

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General Information

  • CAS No. 1427409-40-2
  • Cat. No. CS-0139652
  • Purity ≥96%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₈BrFO₂
  • Molecular Weight 247.06
  • Synonym(s) Benzoic acid, 4-bromo-2-fluoro-6-methyl-, methyl ester
  • SMILES O=C(OC)C1=C(C)C=C(Br)C=C1F

Description

Methyl 4-bromo-2-fluoro-6-methylbenzoate features a trifunctional aromatic core with strategically positioned halogen and methyl groups, enabling selective cross-coupling reactions. The electron-deficient ring facilitates palladium-catalyzed transformations, while the methyl ester serves as a stable handle for downstream derivatization under standard conditions.

Application

Methyl 4-bromo-2-fluoro-6-methylbenzoate serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling regioselective functionalization via palladium-catalyzed cross-coupling reactions. The ortho-fluoro and meta-bromo substituents provide complementary reactivity for sequential transformations, while the methyl ester offers a handle for further derivatization. Bench-stable and amenable to purification by flash chromatography, it functions reliably in standard synthetic 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   26.3
  • LogP   2.68322
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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