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Methyl 3-bromo-4,5-difluorobenzoate

  • CAS No. 1244642-70-3

  • Cat. No. CS-0099127
  • Purity≥98%
  • MDL No.MFCD20483155

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

Methyl 3-bromo-4,5-difluorobenzoate|CS-0099127

Structure of 1244642-70-3

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General Information

  • CAS No. 1244642-70-3
  • Cat. No. CS-0099127
  • Purity ≥98%
  • MDL No. MFCD20483155
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅BrF₂O₂
  • Molecular Weight 251.02
  • Synonym(s) Benzoic acid, 3-bromo-4,5-difluoro-, methyl ester
  • SMILES O=C(C1=CC(F)=C(C(Br)=C1)F)OC

Description

Methyl 3-bromo-4,5-difluorobenzoate features a trifunctional aromatic core with bromo and dual fluorine substituents positioned ortho to the ester group. This electron-deficient scaffold enables direct functionalization in cross-coupling reactions, integrating seamlessly into complex molecular architectures. The methyl ester facilitates downstream transformations, while the bench-stable nature supports reliable handling under standard conditions.

Application

Methyl 3-bromo-4,5-difluorobenzoate serves as a versatile building block in medicinal chemistry and agrochemical synthesis. The bromo group enables palladium-catalyzed cross-coupling reactions, while the difluoro substitution pattern enhances metabolic stability and modulates electronic properties. Its methyl ester functionality allows for selective derivatization, and the compound exhibits excellent bench stability and compatibility with standard purification techniques.

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-H320-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   26.3
  • LogP   2.5139
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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