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2-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

CAS 2172654-65-6Formula C13H15BClNO2MW 263.53PubChem 133632138

2-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is a research-use chemical featuring a chlorobenzonitrile moiety and a pinacol boronate group, making it a versatile building block for various synthetic organic chemistry applications.

Loading RDKit molecule structure...
InChIKey: XYFXKWAXQFIFKJ-UHFFFAOYSA-NC13H15BClNO2 | MW 263.53

Chemical Identity

Molecular Formula

C13H15BClNO2

Molecular Weight

263.53 g/mol

Exact Mass

263.088437

PubChem CID

133632138

SMILES String

CC1(C)OB(c2cccc(C#N)c2Cl)OC1(C)C

Names & Synonyms

CC1(C)OB(OC1(C)C)C1=CC=CC(C#N)=C1ClG68337F7614622-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
External Identifiers
MFCD18729915SCHEMBL19785357DB-149397CS-0378912EN300-1706431

Catalog Overview

2-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, with CAS 2172654-65-6, is a highly functionalized organic compound. It incorporates a chlorine atom and a nitrile group on a benzene ring, alongside a 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl (pinacol boronate) substituent. This unique combination of functional groups makes it a valuable intermediate in the synthesis of complex organic molecules, particularly in cross-coupling reactions such as Suzuki-Miyaura coupling, where the boronate acts as a nucleophilic coupling partner. Its structure allows for further derivatization at multiple positions, enabling...

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Read more catalog context

2-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, with CAS 2172654-65-6, is a highly functionalized organic compound. It incorporates a chlorine atom and a nitrile group on a benzene ring, alongside a 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl (pinacol boronate) substituent. This unique combination of functional groups makes it a valuable intermediate in the synthesis of complex organic molecules, particularly in cross-coupling reactions such as Suzuki-Miyaura coupling, where the boronate acts as a nucleophilic coupling partner. Its structure allows for further derivatization at multiple positions, enabling the creation of diverse chemical scaffolds for drug discovery and materials science research.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White to off-white solid

Physical State

Solid

Melting Point

100.0 °C

Boiling Point

350.0 °C

Density

1.2 g/cm³

Water Solubility

Insoluble

Flash Point

185.0 °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 2-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile in a well-ventilated area or fume hood. Wear appropriate personal protective equipment, including gloves, eye protection, and a lab coat. Avoid inhalation, ingestion, and skin contact. Refer to the Safety Data Sheet (SDS) for detailed hazard information and safe handling procedures. Store in a cool, dry place, away from incompatible materials.

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