3-Chloro-4-cyanobenzoic acid

Name: 3-Chloro-4-cyanobenzoic acid
Brand: ChemScene
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CAS No. 1261685-26-0
Cat. No. CS-0098688
Purity≥97%
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+
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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General Information

CAS No. 1261685-26-0
Cat. No. CS-0098688
Purity ≥97%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₄ClNO₂
Molecular Weight 181.58
Synonym(s) 4-Cyano-3-chlorobenzoic acid
SMILES O=C(C1=CC=C(C(Cl)=C1)C#N)O

Description

3-Chloro-4-cyanobenzoic acid features a conjugated aromatic core bearing orthogonal electron-withdrawing groups: a chloro substituent at the 3-position and a cyano group at the 4-position, flanking a carboxylic acid handle. This arrangement imparts enhanced electrophilicity and solubility in polar aprotic solvents, enabling direct functionalization in cross-coupling and amide coupling reactions under standard conditions.

Application

3-Chloro-4-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 Suzuki-Miyaura coupling, nucleophilic aromatic substitution, and amide formation. The compound exhibits good bench stability and is readily purified by recrystallization, supporting scalable synthesis workflows.

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 61.09
LogP 1.90988
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Chloro-4-cyanobenzoic acid

CAS No. 1261685-26-0

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