4-Bromo-3-chlorobenzonitrile

Name: 4-Bromo-3-chlorobenzonitrile
Brand: ChemScene
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CAS No. 57418-97-0
Cat. No. CS-0097710
Purity≥97%
MDL No.MFCD09834777

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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 57418-97-0

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General Information

CAS No. 57418-97-0
Cat. No. CS-0097710
Purity ≥97%
MDL No. MFCD09834777
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₃BrClN
Molecular Weight 216.46
Synonym(s) None
SMILES N#CC1=CC=C(Br)C(Cl)=C1

Description

4-Bromo-3-chlorobenzonitrile features a strategically positioned nitrile group flanked by bromine and chlorine substituents, enabling direct incorporation into cross-coupling reactions. This electron-deficient aromatic scaffold facilitates efficient functionalization in pharmaceutical intermediates and advanced materials synthesis under standard conditions.

Application

4-Bromo-3-chlorobenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its orthogonal halogen reactivity. The nitrile group provides a handle for downstream functionalization, while the bromo and chloro substituents offer complementary reactivity in sequential coupling strategies. Bench-stable and amenable to standard purification methods, it facilitates efficient access to complex heterocyclic scaffolds and substituted aryl systems.

Synthesis

Route1
- In-stock
  
  72635-78-0
- ~80%
- In-stock
  
  57418-97-0
References
- Patrick, Donald A.; Bakunov, Stanislav A.; Bakunova, Svetlana M.; Kumar, E.V.K. Suresh; Lombardy, Richard J.; Jones, Susan Kilgore; Bridges, Arlene S.; Zhirnov, Oksana; Hall, James Edwin; Wenzler, Tanja; Brun, Reto; Tidwell, Richard R. Journal of Medicinal Chemistry, 2007 , vol. 50, # 10 p. 2468 - 2485
Route2
- In-stock
  
  21803-75-8
- ~97%
- In-stock
  
  57418-97-0
References
- Xia, Zebin; Farhana, Lulu; Correa, Ricardo G.; Das, Jayanta K.; Castro, David J.; Yu, Jinghua; Oshima, Robert G.; Reed, John C.; Fontana, Joseph A.; Dawson, Marcia I. Journal of Medicinal Chemistry, 2011 , vol. 54, # 11 p. 3793 - 3816

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 23.79
LogP 2.97418
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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4-Bromo-3-chlorobenzonitrile

CAS No. 57418-97-0

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