2-Bromo-6-fluoro-4-methylbenzonitrile

Name: 2-Bromo-6-fluoro-4-methylbenzonitrile
Brand: ChemScene
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CAS No. 1023971-89-2
Cat. No. CS-0161313
Purity≥97%
MDL No.MFCD28503349

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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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2-Bromo-6-fluoro-4-methylbenzonitrile|CS-0161313

Structure of 1023971-89-2

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General Information

CAS No. 1023971-89-2
Cat. No. CS-0161313
Purity ≥97%
MDL No. MFCD28503349
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₅BrFN
Molecular Weight 214.03
Synonym(s) None
SMILES N#CC1=C(F)C=C(C)C=C1Br

Description

2-Bromo-6-fluoro-4-methylbenzonitrile features a trifunctional aromatic core with bromine, fluorine, and nitrile groups positioned for orthogonal reactivity. The electron-deficient ring facilitates palladium-catalyzed cross-coupling, while the methyl group provides steric stabilization. This bench-stable intermediate enables efficient access to complex heterocycles in medicinal chemistry and materials synthesis.

Application

2-Bromo-6-fluoro-4-methylbenzonitrile serves as a versatile building block in medicinal chemistry, enabling palladium-catalyzed cross-coupling reactions due to its orthogonal halogen reactivity. The nitrile group provides a handle for downstream functionalization, while the methyl and fluorine substituents enhance metabolic stability and modulate electronic properties. Its bench-stable nature and compatibility with standard synthetic workflows facilitate efficient access to complex heterocyclic scaffolds and API intermediates.

Safety Information

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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

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Computational Chemistry Data

TPSA 23.79
LogP 2.7683
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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2-Bromo-6-fluoro-4-methylbenzonitrile

CAS No. 1023971-89-2

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