2-Bromo-4,5-dimethoxybenzonitrile

Name: 2-Bromo-4,5-dimethoxybenzonitrile
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CAS No. 109305-98-8
Cat. No. CS-0196500
Purity≥98%
MDL No.None

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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+
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2-Bromo-4,5-dimethoxybenzonitrile|CS-0196500

Structure of 109305-98-8

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General Information

CAS No. 109305-98-8
Cat. No. CS-0196500
Purity ≥98%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₈BrNO₂
Molecular Weight 242.07
Synonym(s) 2-BROMO-4,5-DIMETHOXY-BENZONITRILE
SMILES COC1=C(C=C(C(=C1)C#N)Br)OC

Description

2-Bromo-4,5-dimethoxybenzonitrile features a bromine atom flanked by two methoxy groups on a benzonitrile scaffold, delivering high stability and predictable reactivity. This electron-rich aryl halide enables efficient cross-coupling transformations under standard conditions.

Application

2-Bromo-4,5-dimethoxybenzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its stable bromo and nitrile functionalities. The dimethoxy substitution pattern enhances solubility and modulates electronic properties, while the compound exhibits excellent bench stability and facilitates straightforward purification. It functions effectively in Suzuki-Miyaura, Stille, and Negishi couplings, providing access to substituted biaryls and heterocyclic scaffolds common in drug discovery programs.

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 42.25
LogP 2.33798
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-Bromo-4,5-dimethoxybenzonitrile

CAS No. 109305-98-8

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