5-Bromo-2-chloro-4,6-dimethylnicotinonitrile

Name: 5-Bromo-2-chloro-4,6-dimethylnicotinonitrile
Brand: ChemScene
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CAS No. 42951-71-3
Cat. No. CS-W003116
Purity≥98%
MDL No.MFCD03791216

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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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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5-Bromo-2-chloro-4,6-dimethylnicotinonitrile|CS-W003116

Structure of 42951-71-3

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General Information

CAS No. 42951-71-3
Cat. No. CS-W003116
Purity ≥98%
MDL No. MFCD03791216
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆BrClN₂
Molecular Weight 245.50
Synonym(s) 5-bromo-2-chloro-4,6-dimethylpyridine-3-carbonitrile
SMILES CC1=C(Br)C(C)=NC(Cl)=C1C#N

Description

5-Bromo-2-chloro-4,6-dimethylnicotinonitrile features a sterically hindered pyridine core with complementary halogen and nitrile functionalities. This configuration enables direct coupling in cross-coupling reactions, delivering complex heterocycles under standard conditions. The molecule exhibits bench-stable handling and moisture-tolerant reactivity, streamlining integration into synthetic workflows for medicinal chemistry and materials development.

Application

5-Bromo-2-chloro-4,6-dimethylnicotinonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis. Its ortho-halogenated pyridine core enables palladium-catalyzed cross-coupling reactions with high efficiency. The nitrile group provides a handle for further functionalization, while the methyl substituents enhance metabolic stability and modulate electronic properties. Bench-stable and compatible with standard purification methods, it facilitates streamlined access to complex heterocyclic scaffolds.

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

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Computational Chemistry Data

TPSA 36.68
LogP 2.98602
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic heterocycle compounds Pyridine compounds

Key Words

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5-Bromo-2-chloro-4,6-dimethylnicotinonitrile

CAS No. 42951-71-3

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