5-Bromobenzo[d]isoxazol-3(2H)-one

Name: 5-Bromobenzo[d]isoxazol-3(2H)-one
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 65685-50-9
Cat. No. CS-0042124
Purity≥95%
MDL No.MFCD01658969

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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5-Bromobenzo[d]isoxazol-3(2H)-one|CS-0042124

Structure of 65685-50-9

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General Information

CAS No. 65685-50-9
Cat. No. CS-0042124
Purity ≥95%
MDL No. MFCD01658969
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₄BrNO₂
Molecular Weight 214.02
Synonym(s) 5-bromobenzo[d]isoxazol-3-one
SMILES O=C1NOC2=CC=C(Br)C=C12

Description

5-Bromobenzo[d]isoxazol-3(2H)-one features a brominated benzoisoxazolone core with high stability and favorable solubility in organic solvents. This electron-deficient heterocycle serves as a key scaffold for medicinal chemistry, enabling direct coupling reactions via the bromine atom. Its bench-stable nature supports reliable handling in synthetic workflows.

Application

5-Bromobenzo[d]isoxazol-3(2H)-one serves as a versatile building block in medicinal chemistry, enabling direct functionalization at the bromine site via palladium-catalyzed cross-coupling reactions. The isoxazolone core provides inherent stability and acts as a bioisostere for carboxylic acids or amides, facilitating incorporation into pharmacologically active scaffolds. Its bench-stable nature and compatibility with standard synthetic workflows make it ideal for rapid diversification in target-oriented synthesis.

Synthesis

Route1
- 5798-94-7
- ~88%
- In-stock
  
  65685-50-9
References
- PHENEX PHARMACEUTICALS AG; KREMOSER, Claus; ABEL, Ulrich; STEENECK, Christoph; KINZEL, Olaf Patent: WO2011/20615 A1, 2011 ; Location in patent: Page/Page column 75; 76 ;
Route2
- In-stock
  
  21725-69-9
- ~83%
- In-stock
  
  65685-50-9
References
- Wrubel, Juergen Zeitschrift fuer Chemie (Stuttgart, Germany), 1980 , vol. 20, # 1 p. 18

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 46
LogP 1.8836
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Benzoisoxazole compounds

Key Words

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5-Bromobenzo[d]isoxazol-3(2H)-one

CAS No. 65685-50-9

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