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1-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropane-1-carbonitrile

CAS 2227365-42-4Formula C16H19BFNO2MW 287.1PubChem 142362461

A fluorinated cyclopropane-1-carbonitrile derivative featuring a pinacol boronic ester, primarily used as a versatile building block in organic synthesis for research purposes.

Loading RDKit molecule structure...
InChIKey: KMZYGWAXVCIZFQ-UHFFFAOYSA-NC16H19BFNO2 | MW 287.1

Chemical Identity

Molecular Formula

C16H19BFNO2

Molecular Weight

287.1 g/mol

Exact Mass

287.149287

PubChem CID

142362461

IUPAC Name

1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carbonitrile

SMILES String

CC1(C)OB(c2ccc(C3(C#N)CC3)c(F)c2)OC1(C)C

Names & Synonyms

861-714-31-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carbonitrile
External Identifiers
RefChem:421994SCHEMBL20203990EN300-20786157

Catalog Overview

1-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropane-1-carbonitrile is a complex organic compound characterized by a cyclopropane ring substituted with a nitrile group, a fluorinated phenyl moiety, and a pinacol boronic ester. This trifunctional structure makes it a valuable intermediate in the synthesis of diverse organic molecules, particularly in pharmaceutical and agrochemical research. The boronic ester group is highly reactive in cross-coupling reactions, such as Suzuki-Miyaura coupling, enabling the formation of new carbon-carbon bonds. The fluorine atom and cyclopropane-carbonitrile group...

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Read more catalog context

1-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropane-1-carbonitrile is a complex organic compound characterized by a cyclopropane ring substituted with a nitrile group, a fluorinated phenyl moiety, and a pinacol boronic ester. This trifunctional structure makes it a valuable intermediate in the synthesis of diverse organic molecules, particularly in pharmaceutical and agrochemical research. The boronic ester group is highly reactive in cross-coupling reactions, such as Suzuki-Miyaura coupling, enabling the formation of new carbon-carbon bonds. The fluorine atom and cyclopropane-carbonitrile group introduce specific steric and electronic properties that can be advantageous in drug discovery and material science applications.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White to off-white solid

Physical State

Solid

Melting Point

48.0 °C

Boiling Point

306.0 °C

Density

1.25 g/cm³

Water Solubility

7.59 × 10⁻⁵ mol/L

Flash Point

175.0 °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. Do not ingest. Store in a cool, dry place, away from incompatible materials. Consult the Safety Data Sheet (SDS) for detailed hazard information and safe handling procedures.

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