5-Bromobenzo[d]isothiazole-3-carboxylic acid

Name: 5-Bromobenzo[d]isothiazole-3-carboxylic acid
Brand: ChemScene
Availability: InStock
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CAS No. 677304-78-8
Cat. No. CS-0041377
Purity≥98%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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5-Bromobenzo[d]isothiazole-3-carboxylic acid|CS-0041377

Structure of 677304-78-8

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General Information

CAS No. 677304-78-8
Cat. No. CS-0041377
Purity ≥98%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₄BrNO₂S
Molecular Weight 258.09
Synonym(s) 5-Bromo-benzo[d]isothiazole-3-carboxylic acid
SMILES O=C(C1=NSC2=CC=C(Br)C=C12)O

Description

5-Bromobenzo[d]isothiazole-3-carboxylic acid features a brominated heterocyclic core with a carboxylic acid group at the 3-position, enabling direct functionalization in cross-coupling and bioconjugation workflows. The electron-deficient isothiazole ring enhances reactivity in nucleophilic substitution processes, while the bromine atom serves as a versatile handle for palladium-catalyzed transformations. This scaffold exhibits stability under standard bench conditions and integrates readily into complex molecular architectures.

Application

5-Bromobenzo[d]isothiazole-3-carboxylic acid serves as a versatile building block in heterocyclic synthesis, enabling palladium-catalyzed cross-coupling reactions due to its bromine substituent and carboxylic acid functionality. The molecule exhibits bench stability and facilitates orthogonal functionalization, making it well-suited for constructing complex scaffolds in medicinal chemistry and materials science applications.

Synthesis

Route1
- In-stock
  
  40991-34-2
- ~%
- In-stock
  
  677304-78-8
References
- ACS Medicinal Chemistry Letters, , vol. 1, # 1 p. 19 - 23

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

Quality Control

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Computational Chemistry Data

TPSA 50.19
LogP 2.757
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic heterocycle compounds Benzoisothiazole compounds

Key Words

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5-Bromobenzo[d]isothiazole-3-carboxylic acid

CAS No. 677304-78-8

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