2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

Name: 2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile
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CAS No. 396131-82-1
Cat. No. CS-0174450
Purity≥97%
MDL No.None

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2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile|CS-0174450

Structure of 396131-82-1

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General Information

CAS No. 396131-82-1
Cat. No. CS-0174450
Purity ≥97%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₄H₁₈BNO₂
Molecular Weight 243.11
Synonym(s) 3-(CYANOMETHYL)BENZENEBORONIC ACID PINACOL ESTER
SMILES CC1(C(C)(OB(O1)C2=CC=CC(CC#N)=C2)C)C

Description

This boronate ester features a para-substituted phenylacetonitrile scaffold, enabling efficient cross-coupling in palladium-catalyzed reactions. The tetramethyl-1,3,2-dioxaborolane moiety ensures excellent stability and reactivity under standard conditions, while the nitrile group provides a handle for downstream functionalization.

Application

2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile serves as a versatile boronate ester building block for Suzuki-Miyaura cross-coupling reactions. The nitrile group provides orthogonal functionality for downstream transformations, while the tetramethyl-substituted dioxaborolane enhances stability and reactivity under standard coupling conditions. Its bench-stable nature and compatibility with diverse functional groups make it ideal for constructing biaryl scaffolds in medicinal chemistry and materials science applications.

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 42.25
LogP 2.05188
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

CAS No. 396131-82-1

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