5-Bromo-3-chloro-2-fluorobenzonitrile

Name: 5-Bromo-3-chloro-2-fluorobenzonitrile
Brand: ChemScene
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CAS No. 1000577-76-3
Cat. No. CS-0157904
Purity≥98%
MDL No.MFCD09800811

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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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5-Bromo-3-chloro-2-fluorobenzonitrile|CS-0157904

Structure of 1000577-76-3

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General Information

CAS No. 1000577-76-3
Cat. No. CS-0157904
Purity ≥98%
MDL No. MFCD09800811
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₂BrClFN
Molecular Weight 234.45
Synonym(s) None
SMILES C1=C(C#N)C(=C(C=C1Br)Cl)F

Description

5-Bromo-3-chloro-2-fluorobenzonitrile features a trifunctional aryl core with orthogonal reactivity, enabling selective coupling in late-stage diversification. The electron-deficient ring facilitates nucleophilic substitution, while the nitrile group serves as a handle for derivatization. This compound exhibits excellent stability under standard conditions and integrates readily into complex molecular architectures.

Application

5-Bromo-3-chloro-2-fluorobenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling sequential cross-coupling reactions due to its orthogonal halogen reactivity. The nitrile group provides a handle for downstream functionalization, while the strategically positioned bromo, chloro, and fluoro substituents allow for selective Pd-catalyzed transformations. Its bench-stable nature and compatibility with standard Suzuki, Stille, and Negishi coupling protocols make it ideal for constructing complex aromatic scaffolds in high-yielding, multi-step syntheses.

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 3.11328
H_Acceptors 1
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Chloride

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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5-Bromo-3-chloro-2-fluorobenzonitrile

CAS No. 1000577-76-3

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