2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-3-methoxybenzonitrile

Name: 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-3-methoxybenzonitrile
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CAS No. 883898-97-3
Cat. No. CS-0030613
Molecule weight245.08
Purity≥97%
MDL No.MFCD08669557

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2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-3-methoxybenzonitrile|CS-0030613

Structure of 883898-97-3

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General Information

CAS No. 883898-97-3
Cat. No. CS-0030613
Purity ≥97%
MDL No. MFCD08669557
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₆BNO₃
Molecular Weight 245.08
Synonym(s) 2-CYANO-6-METHOXYPHENYLBORONIC ACID NEOPENTYL GLYCOL
SMILES N#CC1=CC=CC(OC)=C1B2OCC(C)(C)CO2

Description

This boronate ester integrates a methoxy-substituted nitrile group, enabling efficient cross-coupling in palladium-catalyzed reactions. The dimethyl-1,3,2-dioxaborinane moiety provides exceptional stability and moisture tolerance, simplifying handling under standard conditions.

Application

2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-3-methoxybenzonitrile serves as a versatile boronate building block in Suzuki-Miyaura cross-coupling reactions. The sterically protected 1,3,2-dioxaborinane moiety ensures excellent bench stability and compatibility with diverse reaction conditions. It facilitates efficient C–C bond formation with aryl halides and triflates, enabling rapid access to substituted biaryls and heterocyclic scaffolds commonly found in medicinal chemistry and materials science applications.

Synthesis

Route1
- 5419-55-6
- 1527-89-5
- 126-30-7
- ~94%
- In-stock
  
  883898-97-3
References
- Lysen, Morten; Hansen, Henriette M.; Begtrup, Mikael; Kristensen, Jesper L. Journal of Organic Chemistry, 2006 , vol. 71, # 6 p. 2518 - 2520

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 51.48
LogP 1.33508
H_Acceptors 4
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-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-3-methoxybenzonitrile

CAS No. 883898-97-3

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