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

CAS 945391-06-0Formula C13H15BClNO2MW 263.53PubChem 52988025

3-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is a functionalized intermediate featuring a chlorophenyl group, a nitrile group, and a pinacol boronate ester. It is primarily used as a versatile building block in organic synthesis, particularly for Suzuki-Miyaura cross-coupling reactions in research and development.

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

Chemical Identity

Molecular Formula

C13H15BClNO2

Molecular Weight

263.53 g/mol

Exact Mass

263.088437

PubChem CID

52988025

SMILES String

CC1(C)OB(c2ccc(C#N)cc2Cl)OC1(C)C

Names & Synonyms

893-953-42-Chloro-4-cyanophenylboronic Acid Pinacol Ester3-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrileAC1759F517810
Show all synonyms
Z2049758230
External Identifiers
RefChem:499889MFCD18072641SCHEMBL10041745SCHEMBL31058250VMB39106AKOS027460753DS-3280DA-00385SY039456EN300-7391353

Catalog Overview

3-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is a versatile organic building block with the molecular formula C13H15BClNO2 and a molecular weight of 263. 53 g/mol. It incorporates a chlorinated aromatic ring, a nitrile functionality, and a pinacol boronate ester. The boronate ester group is particularly useful for Suzuki-Miyaura cross-coupling reactions, enabling the formation of new carbon-carbon bonds.

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Read more catalog context

3-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is a versatile organic building block with the molecular formula C13H15BClNO2 and a molecular weight of 263.53 g/mol. It incorporates a chlorinated aromatic ring, a nitrile functionality, and a pinacol boronate ester. The boronate ester group is particularly useful for Suzuki-Miyaura cross-coupling reactions, enabling the formation of new carbon-carbon bonds. The chloro and cyano groups offer additional sites for further functionalization or serve as key structural elements in target molecules. This compound is suitable for research and development applications in medicinal chemistry, materials science, and synthetic methodology.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White to off-white crystalline solid

Physical State

Solid

Melting Point

56.0 °C

Boiling Point

307.0 °C

Density

1.3 g/cm³

Water Solubility

3.02 × 10⁻⁴ mol/L

Flash Point

130.0 °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 3-Chloro-4-(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. Store in a cool, dry place, away from incompatible materials. Refer to the Safety Data Sheet (SDS) for comprehensive safety information. This product is for research use only and not for human or animal therapeutic or diagnostic use.

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