Benzoic acid, 4-chloro-3-cyano-

Name: Benzoic acid, 4-chloro-3-cyano-
Brand: ChemScene
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CAS No. 117738-76-8
Cat. No. CS-0030476
Purity≥97%
MDL No.MFCD09999808

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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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Benzoic acid, 4-chloro-3-cyano-|CS-0030476

Structure of 117738-76-8

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Description

4-Chloro-3-cyanobenzoic acid features a conjugated triad of electron-withdrawing groups—cyano, chloro, and carboxylic acid—positioned ortho to one another on the benzene ring. This arrangement enhances electrophilicity at the aromatic core, enabling efficient coupling in cross-coupling reactions and serving as a key building block for functionalized heterocycles. The molecule exhibits excellent stability under standard bench conditions and demonstrates favorable solubility in polar aprotic solvents.

Application

4-Chloro-3-cyanobenzoic acid serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to substituted heterocycles via cyclization or coupling reactions. Its orthogonal functional groups—carboxylic acid, chloro, and nitrile—facilitate diverse transformations including amide formation, Suzuki-Miyaura coupling, and nucleophilic aromatic substitution. The compound exhibits good bench stability and is readily purified by recrystallization, supporting scalable synthesis workflows.

General Information

CAS No. 117738-76-8
Cat. No. CS-0030476
Purity ≥97%
MDL No. MFCD09999808
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₄ClNO₂
Molecular Weight 181.58
Synonym(s) 3-cyano-4-chlorobenzoic acid
SMILES O=C(O)C1=CC=C(Cl)C(C#N)=C1

Computational Chemistry Data

TPSA 61.09
LogP 1.90988
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 1

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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Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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Benzoic acid, 4-chloro-3-cyano-

CAS No. 117738-76-8

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