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

CAS 935685-88-4Formula C13H15BFNO2MW 247.07PubChem 46738194

This compound is a fluorinated benzonitrile derivative featuring a pinacol boronate ester group. It serves as a versatile building block in organic synthesis, particularly for Suzuki-Miyaura cross-coupling reactions, enabling the introduction of both cyano and fluoro functionalities into target molecules. It is intended for research use only.

Loading RDKit molecule structure...
InChIKey: WWDTYZLFIFQZDE-UHFFFAOYSA-NC13H15BFNO2 | MW 247.07

Chemical Identity

Molecular Formula

C13H15BFNO2

Molecular Weight

247.07 g/mol

Exact Mass

247.117987

PubChem CID

46738194

SMILES String

CC1(C)OB(c2cc(F)cc(C#N)c2)OC1(C)C

Names & Synonyms

3-Fluoro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile3-CYANO-5-FLUOROPHENYLBORONIC ACID PINACOL ESTER3-Fluoro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzonitrile3-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrileWWDTYZLFIFQZDE-UHFFFAOYSA-N
Show all synonyms
CS-B1232ZB02945-Cyano-3-fluorophenylboronic Acid Pinacol EsterF2297733-Cyano-5-fluorobenzeneboronic acid pinacol ester, 96%3-fluoro-5-(4,4,5,5-tetramethyl-1,3.2-dioxaborolan-2-yl)benzonitrile3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarbonitrile
External Identifiers
MFCD11521351SCHEMBL419330DTXSID80674248AKOS015942804MB09945AS-37042DA-00623SY279674EN300-305732

Catalog Overview

3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, identified by CAS 935685-88-4, is a meticulously synthesized organic compound. Its structure incorporates a fluorinated benzene ring substituted with a cyano group and a pinacol boronate ester. The boronate ester moiety makes it highly reactive in palladium-catalyzed cross-coupling reactions, such as the Suzuki-Miyaura coupling, allowing for the formation of new carbon-carbon bonds. The presence of both fluorine and nitrile groups offers unique electronic and steric properties, making it valuable for synthesizing complex molecules in medicinal chemistry,...

Use Context

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

3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, identified by CAS 935685-88-4, is a meticulously synthesized organic compound. Its structure incorporates a fluorinated benzene ring substituted with a cyano group and a pinacol boronate ester. The boronate ester moiety makes it highly reactive in palladium-catalyzed cross-coupling reactions, such as the Suzuki-Miyaura coupling, allowing for the formation of new carbon-carbon bonds. The presence of both fluorine and nitrile groups offers unique electronic and steric properties, making it valuable for synthesizing complex molecules in medicinal chemistry, agrochemistry, and materials science research. This compound is supplied for research and development purposes only.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White to off-white solid

Physical State

Solid

Melting Point

47.0 °C

Boiling Point

272.0 °C

Density

1.25 g/cm³

Water Solubility

1.32 × 10⁻³ mol/L

Flash Point

135.0 °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 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 safety information before use. This product is for research use only and not for human or animal therapeutic or diagnostic use.

Related Products / Graph Discovery

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

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.