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

CAS 1630082-51-7Formula C14H17BFNO2MW 261.1PubChem 125469059

This compound is a fluorinated benzonitrile derivative featuring a pinacol boronate ester. It is primarily used as a versatile building block in organic synthesis, particularly for cross-coupling reactions.

Loading RDKit molecule structure...
InChIKey: OFCHKLACMXYUHP-UHFFFAOYSA-NC14H17BFNO2 | MW 261.1

Chemical Identity

Molecular Formula

C14H17BFNO2

Molecular Weight

261.1 g/mol

Exact Mass

261.133637

PubChem CID

125469059

SMILES String

Cc1cc(C#N)c(F)cc1B1OC(C)(C)C(C)(C)O1

Names & Synonyms

F614946
External Identifiers
SCHEMBL16109886AT10728CS-0068968

Catalog Overview

2-Fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is an organic compound characterized by a fluorinated and methylated benzonitrile core, substituted with a 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl (pinacol boronate) group. With a molecular formula of C14H17BFNO2 and a molecular weight of 261. 10, this compound serves as a valuable functionalized intermediate. The pinacol boronate moiety makes it highly reactive in Suzuki-Miyaura cross-coupling reactions, enabling the formation of new carbon-carbon bonds.

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2-Fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is an organic compound characterized by a fluorinated and methylated benzonitrile core, substituted with a 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl (pinacol boronate) group. With a molecular formula of C14H17BFNO2 and a molecular weight of 261.10, this compound serves as a valuable functionalized intermediate. The pinacol boronate moiety makes it highly reactive in Suzuki-Miyaura cross-coupling reactions, enabling the formation of new carbon-carbon bonds. The presence of fluorine and a nitrile group also offers opportunities for further derivatization and introduces specific electronic and steric properties, making it useful in the synthesis of complex molecules for pharmaceutical and agrochemical research.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White to off-white solid

Physical State

Solid

Melting Point

110.0 °C

Boiling Point

400.0 °C

Density

1.25 g/cm³

Water Solubility

Slightly soluble

Flash Point

230.0 °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 (PPE) including gloves, eye protection, and a lab coat. Use in a well-ventilated area or under a 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 detailed hazard information and safe handling procedures.

Related Products / Graph Discovery

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