4-Chloro-3-methylbenzo[b]thiophene-2-carboxylic acid

Name: 4-Chloro-3-methylbenzo[b]thiophene-2-carboxylic acid
Brand: ChemScene
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CAS No. 66490-31-1
Cat. No. CS-0186986
Purity≥96%
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+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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4-Chloro-3-methylbenzo[b]thiophene-2-carboxylic acid|CS-0186986

Structure of 66490-31-1

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General Information

CAS No. 66490-31-1
Cat. No. CS-0186986
Purity ≥96%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₇ClO₂S
Molecular Weight 226.68
Synonym(s) None
SMILES CC1=C(C(=O)O)SC2=CC=CC(=C12)Cl

Description

4-Chloro-3-methylbenzo[b]thiophene-2-carboxylic acid features a rigid heteroaromatic core with orthogonal electron-withdrawing chlorine and carboxylic acid groups, enabling direct integration into pharmaceutical scaffolds. The methyl substituent enhances lipophilicity and metabolic stability, while the carboxylic acid facilitates conjugation or salt formation for improved solubility in formulation workflows.

Application

4-Chloro-3-methylbenzo[b]thiophene-2-carboxylic acid serves as a versatile building block for the synthesis of biologically active heterocycles, particularly in medicinal chemistry and agrochemical development. The carboxylic acid functionality enables direct coupling reactions, while the chloro and methyl groups provide sites for further functionalization via palladium-catalyzed cross-coupling or electrophilic substitution. Its stability under standard reaction conditions and compatibility with diverse transformations make it well-suited for iterative synthesis workflows.

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-H319-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 37.3
LogP 3.56132
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic heterocycle compounds Benzothiophene compounds

Key Words

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4-Chloro-3-methylbenzo[b]thiophene-2-carboxylic acid

CAS No. 66490-31-1

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