6-Chlorobenzo[d]isoxazole-3-carboxylic acid

Name: 6-Chlorobenzo[d]isoxazole-3-carboxylic acid
Brand: ChemScene
Availability: InStock
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CAS No. 28691-49-8
Cat. No. CS-0019037
Purity≥98%
MDL No.MFCD09027540

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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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6-Chlorobenzo[d]isoxazole-3-carboxylic acid|CS-0019037

Structure of 28691-49-8

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General Information

CAS No. 28691-49-8
Cat. No. CS-0019037
Purity ≥98%
MDL No. MFCD09027540
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₄ClNO₃
Molecular Weight 197.58
Synonym(s) 6-Chlor-3-carboxybenzisoxazol
SMILES O=C(C1=NOC2=C1C=CC(Cl)=C2)O

Description

6-Chlorobenzo[d]isoxazole-3-carboxylic acid features a rigid, electron-deficient heterocyclic core paired with a pendant carboxylic acid group. This combination enables direct conjugation in synthetic routes and enhances solubility in polar media. The chlorine substituent provides a handle for further functionalization via cross-coupling or nucleophilic substitution. Ideal for scaffold diversification in medicinal chemistry and materials science applications.

Application

6-Chlorobenzo[d]isoxazole-3-carboxylic acid serves as a versatile building block for heterocyclic synthesis, enabling direct functionalization at the carboxylic acid and chloro positions. Its stability under standard reaction conditions facilitates coupling reactions, nucleophilic substitution, and transition-metal-catalyzed transformations. The molecule functions as a key scaffold in medicinal chemistry research due to its compatibility with diverse downstream modifications and favorable physicochemical properties for drug discovery applications.

Synthesis

Route1
- 50620-09-2
- ~%
- In-stock
  
  28691-49-8
References
- Lindemann; Cissee Journal fuer Praktische Chemie (Leipzig), 1929 , vol. <2> 122, p. 243

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 63.33
LogP 2.1794
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic heterocycle compounds Benzoisoxazole compounds

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6-Chlorobenzo[d]isoxazole-3-carboxylic acid

CAS No. 28691-49-8

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