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4-Bromo-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

CAS 883898-95-1Formula C12H13BBrNO2MW 293.95PubChem 11558395

This compound is a bromo-substituted benzonitrile derivative featuring a neopentyl glycol boronate ester group. It is primarily used as a versatile building block in organic synthesis, particularly for cross-coupling reactions.

Loading RDKit molecule structure...
InChIKey: SDGBPOPVRGQXCK-UHFFFAOYSA-NC12H13BBrNO2 | MW 293.95

Chemical Identity

Molecular Formula

C12H13BBrNO2

Molecular Weight

293.95 g/mol

Exact Mass

293.02227

PubChem CID

11558395

SMILES String

CC1(C)COB(c2cc(Br)ccc2C#N)OC1

Catalog Overview

4-Bromo-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile, with CAS 883898-95-1, is a functionalized intermediate characterized by a bromophenyl group and a 5,5-dimethyl-1,3,2-dioxaborinane (neopentyl glycol boronate) moiety. The presence of both a bromine atom and a boronate ester makes it a highly reactive and versatile reagent. The nitrile group adds further synthetic utility. This compound is typically employed in palladium-catalyzed cross-coupling reactions, such as Suzuki-Miyaura coupling, to form new carbon-carbon bonds, enabling the construction of complex organic molecules.

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Read more catalog context

4-Bromo-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile, with CAS 883898-95-1, is a functionalized intermediate characterized by a bromophenyl group and a 5,5-dimethyl-1,3,2-dioxaborinane (neopentyl glycol boronate) moiety. The presence of both a bromine atom and a boronate ester makes it a highly reactive and versatile reagent. The nitrile group adds further synthetic utility. This compound is typically employed in palladium-catalyzed cross-coupling reactions, such as Suzuki-Miyaura coupling, to form new carbon-carbon bonds, enabling the construction of complex organic molecules. Its structure allows for selective functionalization, making it valuable in the synthesis of pharmaceuticals, agrochemicals, and advanced materials in research and development settings.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White to off-white solid

Physical State

Solid

Melting Point

90.0 °C

Boiling Point

380.0 °C

Density

1.5 g/cm³

Water Solubility

Insoluble

Flash Point

195.0 °C

Applications / Classifications

Research intermediateCustom synthesis building block

Biological Target Reference

No verified biological target assignment. This compound is listed primarily as a research or synthetic intermediate.

Preliminary Safety-Style Reference

Preliminary

Preliminary safety-style information for reference only. Not a supplier SDS.

Handling and Storage
  • Handle with appropriate personal protective equipment, including gloves, eye protection, and a lab coat. Use in a well-ventilated area or fume hood to avoid inhalation. Avoid contact with skin and eyes. In case of contact, rinse immediately with plenty of water. Store in a cool, dry place, away from incompatible materials. Consult the Safety Data Sheet (SDS) for detailed hazard information and safe handling procedures.

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