4-Bromo-2,5-difluorobenzonitrile

Name: 4-Bromo-2,5-difluorobenzonitrile
Brand: ChemScene
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CAS No. 133541-45-4
Cat. No. CS-W005705
Purity≥96%
MDL No.MFCD11847049

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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4-Bromo-2,5-difluorobenzonitrile|CS-W005705

Structure of 133541-45-4

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General Information

CAS No. 133541-45-4
Cat. No. CS-W005705
Purity ≥96%
MDL No. MFCD11847049
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₂BrF₂N
Molecular Weight 218.00
Synonym(s) 2,5-difluoro-4-bromobenzonitrile
SMILES N#CC1=CC(F)=C(Br)C=C1F

Description

4-Bromo-2,5-difluorobenzonitrile features a trifunctional aromatic core with complementary reactivity. The electron-deficient ring enables efficient coupling in cross-coupling transformations, while the nitrile group serves as a versatile handle for downstream functionalization. This bench-stable compound integrates readily into complex molecular architectures under standard conditions.

Application

4-Bromo-2,5-difluorobenzonitrile serves as a versatile building block in medicinal chemistry and materials science, enabling palladium-catalyzed cross-coupling reactions due to its orthogonal reactivity profile. The nitrile group offers high stability and compatibility with diverse functional groups, while the bromo and difluoro substituents provide predictable regioselectivity in Suzuki, Stille, and Negishi couplings. Its bench-stable crystalline form facilitates handling and purification, making it well-suited for modular synthesis of complex heterocycles and bioactive scaffolds.

Synthesis

Route1
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  357405-75-5
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  2950-43-8
- ~%
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  133541-45-4
References
- US2003/158185 A1, ;
Route2
- In-stock
  
  28314-82-1
- ~%
- In-stock
  
  133541-45-4
References
- Bioorganic and Medicinal Chemistry, , vol. 20, # 17 p. 5235 - 5246
Route3
- 123942-09-6
- ~%
- In-stock
  
  133541-45-4
References
- Bioorganic and Medicinal Chemistry, , vol. 20, # 17 p. 5235 - 5246

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 2.59898
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-2,5-difluorobenzonitrile

CAS No. 133541-45-4

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