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CS-W001157 4
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3-Bromoisoxazole

  • CAS No. 111454-71-8

  • Cat. No. CS-0039114
  • Purity≥96%
  • MDL No.MFCD07778379

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

3-Bromoisoxazole|CS-0039114

Structure of 111454-71-8

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General Information

  • CAS No. 111454-71-8
  • Cat. No. CS-0039114
  • Purity ≥96%
  • MDL No. MFCD07778379
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₃H₂BrNO
  • Molecular Weight None
  • Synonym(s) Isoxazole, 3-bromo- (9CI)
  • SMILES C1=CON=C1Br

Description

3-Bromoisoxazole is a bench-stable heterocyclic building block featuring a bromine atom at the 3-position, enabling direct functionalization in cross-coupling reactions. The isoxazole core provides electron-deficient character and structural rigidity, facilitating incorporation into pharmaceutical intermediates and agrochemical scaffolds.

Application

3-Bromoisoxazole serves as a versatile heterocyclic building block in synthetic organic chemistry, enabling efficient access to substituted isoxazoles via palladium-catalyzed cross-coupling reactions. Its bromine substituent facilitates reliable C–C bond formation under standard Suzuki, Stille, and Negishi conditions, while the isoxazole core provides metabolic stability and favorable pharmacophoric properties. The compound exhibits excellent bench stability and ease of purification, making it well-suited for medicinal chemistry campaigns and process-scale synthesis.

Safety Information

Download SDS
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   26.03
  • LogP   1.4371
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   0

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