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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.

Use Context

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

Related Products / Graph Discovery

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

Similar products (text references)

2770600-92-3CAS 2770600-92-3
2126834-69-1CAS 2126834-69-1
39263-98-4CAS 39263-98-4
691007-06-4CAS 691007-06-4
1031857-96-1CAS 1031857-96-1

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.

Catalog navigation

Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.