2-Chloro-4-methyl-5-nitrobenzoic acid

Name: 2-Chloro-4-methyl-5-nitrobenzoic acid
Brand: ChemScene
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CAS No. 101580-96-5
Cat. No. CS-0161368
Molecule weightNone
Purity≥98%
MDL No.MFCD27940870

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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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2-Chloro-4-methyl-5-nitrobenzoic acid|CS-0161368

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General Information

CAS No. 101580-96-5
Cat. No. CS-0161368
Purity ≥98%
MDL No. MFCD27940870
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆ClNO₄
Molecular Weight None
Synonym(s) 6-Chlor-3-nitro-p-toluylsaeure
SMILES O=C(O)C1=CC([N+]([O-])=O)=C(C)C=C1Cl

Description

2-Chloro-4-methyl-5-nitrobenzoic acid features a conjugated aryl core bearing electron-withdrawing nitro and chloro substituents alongside an activating methyl group, enabling selective functionalization. The carboxylic acid moiety provides a robust anchor for peptide coupling or esterification, while the ortho-chloro and para-nitro positions offer sites for palladium-catalyzed cross-coupling reactions. This compound exhibits enhanced stability under standard bench conditions and facilitates access to bioactive heterocycles and pharmaceutical intermediates through modular derivatization pathways.

Application

2-Chloro-4-methyl-5-nitrobenzoic acid serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to substituted heterocycles via standard coupling and cyclization protocols. Its ortho-chloro and meta-nitro groups provide complementary reactivity for selective functionalization, while the carboxylic acid facilitates amidation, esterification, and metal-catalyzed transformations. Bench-stable and readily purified by recrystallization, it supports scalable synthesis of complex scaffolds.

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 : P260-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P332+P313-P337+P313-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 80.44
LogP 2.25482
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-Chloro-4-methyl-5-nitrobenzoic acid

CAS No. 101580-96-5

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