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

CAS 624741-47-5Formula C13H15BFNO2MW 247.07PubChem 22240104

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

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

Chemical Identity

Molecular Formula

C13H15BFNO2

Molecular Weight

247.07 g/mol

Exact Mass

247.117987

PubChem CID

22240104

SMILES String

CC1(C)OB(c2c(F)cccc2C#N)OC1(C)C

Names & Synonyms

3-Fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile(2-CYANO-6-FLUOROPHENYL)BORONIC ACID PINACOL ESTERHIMZNJDDVIROEC-UHFFFAOYSA-N3-fluoro-2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzonitrileCS-W012686
Show all synonyms
2-Cyano-6-fluorophenylboronic Acid Pinacol EsterF2174026-Cyano-2-fluorobenzeneboronic acid pinacol ester, 96%
External Identifiers
MFCD18729920SCHEMBL2644744SCHEMBL29469159DTXSID50623703AKOS016000996DS-18022SY108342

Catalog Overview

3-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is an organoboron compound characterized by a fluorinated benzonitrile core and a pinacol boronate ester substituent at the 2-position. The pinacol boronate group provides a stable and reactive handle for various synthetic transformations, while the fluorine atom and nitrile group offer additional sites for functionalization and influence electronic properties. This compound is a valuable intermediate in the synthesis of complex organic molecules, including pharmaceuticals and agrochemicals, where precise control over regioselectivity and electronic effects is...

Use Context

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Read more catalog context

3-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is an organoboron compound characterized by a fluorinated benzonitrile core and a pinacol boronate ester substituent at the 2-position. The pinacol boronate group provides a stable and reactive handle for various synthetic transformations, while the fluorine atom and nitrile group offer additional sites for functionalization and influence electronic properties. This compound is a valuable intermediate in the synthesis of complex organic molecules, including pharmaceuticals and agrochemicals, where precise control over regioselectivity and electronic effects is crucial.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White crystalline solid

Physical State

Solid

Melting Point

47.0 °C

Boiling Point

272.0 °C

Density

1.3 g/cm³

Water Solubility

1.32 × 10⁻³ mol/L

Flash Point

120.0 °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 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. This product is for research use only and not for human or animal therapeutic or diagnostic use.

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