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2-Chloro-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

CAS 883899-06-7Formula C12H13BClNO2MW 249.5PubChem 11622931

2-Chloro-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is a chlorinated benzonitrile derivative incorporating a neopentyl glycol boronate ester. It serves as a versatile functionalized intermediate and building block, primarily utilized in organic synthesis for cross-coupling reactions.

Loading RDKit molecule structure...
InChIKey: DILJKRGCLPAOLL-UHFFFAOYSA-NC12H13BClNO2 | MW 249.5

Chemical Identity

Molecular Formula

C12H13BClNO2

Molecular Weight

249.5 g/mol

Exact Mass

249.072787

PubChem CID

11622931

SMILES String

CC1(C)COB(c2cccc(Cl)c2C#N)OC1

Names & Synonyms

3-CHLORO-2-CYANOPHENYLBORONIC ACID NEOPENTYL GLYCOL ESTERBenzonitrile, 2-chloro-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-E90145F215948
External Identifiers
MFCD08669560DTXSID40469612AKOS015999636AB45904BS-22884SY279673CS-0174393

Catalog Overview

2-Chloro-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is a functionalized organic intermediate. This compound features a chlorobenzonitrile core substituted with a 5,5-dimethyl-1,3,2-dioxaborinane (neopentyl glycol boronate) group. Its unique structure makes it a valuable building block in organic synthesis, particularly for palladium-catalyzed cross-coupling reactions like the Suzuki-Miyaura coupling, enabling the construction of more complex molecular architectures for research purposes. The nitrile and chloro functionalities also provide additional sites for further chemical modifications.

Use Context

  • Research chemical sourcing
  • Custom synthesis and catalog availability review
  • COA, SDS, pricing, and fulfillment workflow

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White to off-white crystalline solid

Physical State

Solid

Melting Point

98.0 °C

Boiling Point

310.0 °C

Density

1.25 g/cm³

Water Solubility

2.04 × 10⁻⁴ mol/L

Flash Point

160.0 °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-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile in a well-ventilated area or fume hood. Always wear appropriate personal protective equipment, including chemical-resistant gloves, safety glasses or goggles, and a lab coat. Avoid inhalation of dust or vapors, ingestion, and direct skin or eye contact. Store the compound in a cool, dry place, away from incompatible materials. Refer to the Safety Data Sheet (SDS) for comprehensive safety and handling guidelines.

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