4-Chloro-3-nitrobenzonitrile

Name: 4-Chloro-3-nitrobenzonitrile
Brand: ChemScene
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CAS No. 939-80-0
Cat. No. CS-D1140
Purity≥98%
MDL No.MFCD00016987

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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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Structure of 939-80-0

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Description

4-Chloro-3-nitrobenzonitrile features a trifunctional aromatic core combining electron-withdrawing chlorine, nitro, and nitrile groups. This arrangement enhances reactivity in cross-coupling and nucleophilic substitution processes, enabling efficient access to complex heterocycles and functionalized intermediates under standard conditions.

Application

4-Chloro-3-nitrobenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to substituted benzimidazoles, quinolines, and other heterocyclic scaffolds. The molecule exhibits excellent bench stability and compatibility with standard coupling reactions, including Suzuki-Miyaura and Buchwald-Hartwig protocols. Its orthogonal functional groups—chloro, nitro, and nitrile—allow for sequential transformations with high chemoselectivity, facilitating rapid diversification of core structures in multi-step syntheses.

General Information

CAS No. 939-80-0
Cat. No. CS-D1140
Purity ≥98%
MDL No. MFCD00016987
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₃ClN₂O₂
Molecular Weight 182.56
Synonym(s) 4-chloro-3-nitro-benzonitril
SMILES N#CC1=CC=C(Cl)C([N+]([O-])=O)=C1

Computational Chemistry Data

TPSA 66.93
LogP 2.11988
H_Acceptors 3
H_Donors 0
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 : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

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Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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4-Chloro-3-nitrobenzonitrile

CAS No. 939-80-0

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