2-Chloro-3-methyl-4-(methylsulfonyl)benzoic acid

Name: 2-Chloro-3-methyl-4-(methylsulfonyl)benzoic acid
Brand: ChemScene
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CAS No. 106904-09-0
Cat. No. CS-0153667
Purity≥98%
MDL No.MFCD28291815

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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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2-Chloro-3-methyl-4-(methylsulfonyl)benzoic acid|CS-0153667

Structure of 106904-09-0

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General Information

CAS No. 106904-09-0
Cat. No. CS-0153667
Purity ≥98%
MDL No. MFCD28291815
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₉ClO₄S
Molecular Weight 248.68
Synonym(s) 2-chloro-3-Methyl-4-(Methylsulfonyl)benzoicacid
SMILES CC1=C(C(=CC=C1S(=O)(=O)C)C(=O)O)Cl

Description

This benzoic acid derivative features a methylsulfonyl group enhancing solubility and stability, paired with a chloro substituent enabling downstream functionalization. The methylated ring system imparts steric control, making it ideal for constructing bioactive scaffolds in medicinal chemistry and materials synthesis under standard conditions.

Application

2-Chloro-3-methyl-4-(methylsulfonyl)benzoic acid serves as a versatile building block in medicinal chemistry, enabling the synthesis of bioactive heterocycles and pharmaceutical intermediates. Its ortho-chloro and methylsulfonyl groups provide enhanced electrophilicity and metabolic stability, while the carboxylic acid functionality facilitates direct coupling reactions. The compound exhibits excellent bench stability and compatibility with standard amide, ester, and Suzuki coupling protocols, making it well-suited for iterative synthetic strategies in API development.

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-P280-P302+P352

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Computational Chemistry Data

TPSA 71.44
LogP 1.75012
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-Chloro-3-methyl-4-(methylsulfonyl)benzoic acid

CAS No. 106904-09-0

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