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2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile

CAS 883898-98-4Formula C13H13BF3NO2MW 283.06PubChem 11536491

This compound is a functionalized intermediate featuring a neopentyl glycol boronate ester, a trifluoromethyl group, and a nitrile group on a benzene ring. It is primarily used in organic synthesis for introducing these specific functionalities into target molecules, particularly in cross-coupling reactions.

Loading RDKit molecule structure...
InChIKey: VJLXENOHERNTEB-UHFFFAOYSA-NC13H13BF3NO2 | MW 283.06

Chemical Identity

Molecular Formula

C13H13BF3NO2

Molecular Weight

283.06 g/mol

Exact Mass

283.099143

PubChem CID

11536491

SMILES String

CC1(C)COB(c2ccc(C(F)(F)F)cc2C#N)OC1

Names & Synonyms

2-CYANO-4-TRIFLUOROMETHYLPHENYLBORONIC ACID NEOPENTYL GLYCOL ESTER2-CYANO-4-(TRIFLUOROMETHYL)BENZENEBORONIC ACID NEOPENTYL GLYCOL ESTERF87709F694014
External Identifiers
MFCD08689554DTXSID00468227AKOS015999763AB48282BS-25812CS-0174075

Catalog Overview

2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile, identified by CAS 883898-98-4, is a versatile research chemical with the molecular formula C13H13BF3NO2 and a molecular weight of 283. 06. This compound incorporates a 5,5-dimethyl-1,3,2-dioxaborinane (neopentyl glycol boronate) moiety, a trifluoromethyl group, and a nitrile group attached to a benzene core. These distinct functional groups make it a valuable building block in complex organic synthesis, particularly for Suzuki-Miyaura cross-coupling reactions where the boronate ester can react with aryl halides or triflates to form new carbon-carbon bonds.

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Read more catalog context

2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile, identified by CAS 883898-98-4, is a versatile research chemical with the molecular formula C13H13BF3NO2 and a molecular weight of 283.06. This compound incorporates a 5,5-dimethyl-1,3,2-dioxaborinane (neopentyl glycol boronate) moiety, a trifluoromethyl group, and a nitrile group attached to a benzene core. These distinct functional groups make it a valuable building block in complex organic synthesis, particularly for Suzuki-Miyaura cross-coupling reactions where the boronate ester can react with aryl halides or triflates to form new carbon-carbon bonds. The trifluoromethyl group can impart unique electronic and steric properties, while the nitrile group offers further synthetic handles.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

white solid

Physical State

solid

Melting Point

151.0 °C

Boiling Point

271.0 °C

Density

1.3 g/cm³

Water Solubility

6.03 × 10⁻⁴ mol/L

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 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile in a well-ventilated area or fume hood. Wear appropriate personal protective equipment, including safety goggles, gloves, and a lab coat. Avoid inhalation, ingestion, and skin contact. In case of exposure, seek immediate medical attention. Store in a cool, dry place, away from incompatible materials. Refer to the Safety Data Sheet (SDS) for comprehensive safety information.

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