MolGraphChemical Intelligence
Active Chemical RecordCatalog PreviewCatalog ready

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile

CAS 863868-28-4Formula C14H15BF3NO2MW 297.08PubChem 56973107

This compound is a trifluoromethylated benzonitrile derivative featuring a pinacol boronic ester group. It serves as a versatile building block in organic synthesis, particularly for cross-coupling reactions.

Loading RDKit molecule structure...
InChIKey: IUMGFEGPPUQZBJ-UHFFFAOYSA-NC14H15BF3NO2 | MW 297.08

Chemical Identity

Molecular Formula

C14H15BF3NO2

Molecular Weight

297.08 g/mol

Exact Mass

297.114793

PubChem CID

56973107

SMILES String

CC1(C)OB(c2cc(C(F)(F)F)ccc2C#N)OC1(C)C

Names & Synonyms

2-CYANO-5-(TRIFLUOROMETHYL)PHENYLBORONIC ACID, PINACOL ESTER2-Cyano-5-(trifluoromethyl)phenylboronic acid pinacol esterD82444F216147Z2044788262
Show all synonyms
2-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-4-(TRIFLUOROMETHYL)BENZONITRILE
External Identifiers
MFCD12407221SCHEMBL15057595DTXSID20719884AKOS015999764BS-17671SY286356DB-391549CS-0129922EN300-7388050

Catalog Overview

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile is a sophisticated organic intermediate characterized by a trifluoromethyl group and a nitrile functionality on a benzene ring, along with a pinacol boronic ester substituent. The boronic ester moiety makes it highly valuable in Suzuki-Miyaura cross-coupling reactions, enabling the formation of new carbon-carbon bonds with aryl halides or triflates. The trifluoromethyl group introduces unique electronic and steric properties, often enhancing chemical stability, lipophilicity, and biological activity in derived compounds. The nitrile group can be...

Use Context

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

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile is a sophisticated organic intermediate characterized by a trifluoromethyl group and a nitrile functionality on a benzene ring, along with a pinacol boronic ester substituent. The boronic ester moiety makes it highly valuable in Suzuki-Miyaura cross-coupling reactions, enabling the formation of new carbon-carbon bonds with aryl halides or triflates. The trifluoromethyl group introduces unique electronic and steric properties, often enhancing chemical stability, lipophilicity, and biological activity in derived compounds. The nitrile group can be further transformed into various other functional groups, adding to its synthetic utility. This compound is primarily used in research and development for synthesizing complex organic molecules, including potential pharmaceutical candidates and advanced materials.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White crystalline solid

Physical State

Solid

Melting Point

119.0 °C

Boiling Point

288.0 °C

Density

1.35 g/cm³

Water Solubility

5.01 × 10⁻⁵ mol/L

Flash Point

165.0 °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 comprehensive safety information before use.

Related Products / Graph Discovery

Related products, derivatives, keywords, and application cues for catalog discovery.

Similar products (text references)

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrileCAS 1073355-21-1
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrileCAS 479411-95-5
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzonitrileCAS 1220219-14-6
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzonitrileCAS 1220219-16-8
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzonitrileCAS 1449475-41-5

Recommended application cues

Research intermediateCustom synthesis building block

Catalog discovery cues, not supplier-verified claims.

Related HS Code / Compliance

HS Code: 293190GHS Pictograms: GHS07Shipment review: Shipment details require review before fulfillment.

Compliance cues are non-linked reference tags and require shipment review.