Chemical Identity
Molecular Formula
C13H15BFNO2
Molecular Weight
247.07 g/mol
Exact Mass
247.117987
PubChem CID
53426612
SMILES String
CC1(C)OB(c2cc(C#N)ccc2F)OC1(C)C
Names & Synonyms
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External Identifiers
Catalog Overview
4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, identified by CAS 863868-29-5, is a fluorinated benzonitrile derivative featuring a pinacol boronic ester group. This compound serves as a versatile functionalized intermediate in organic synthesis. Its structure, combining a fluorinated aromatic ring, a nitrile group, and a boronic ester, provides multiple reactive sites, making it highly valuable for constructing complex organic molecules. It is particularly useful in medicinal chemistry and materials science research for efficient carbon-carbon bond formation via palladium-catalyzed cross-coupling reactions,...
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- Research chemical sourcing
- Custom synthesis and catalog availability review
- COA, SDS, pricing, and fulfillment workflow
Read more catalog context
4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, identified by CAS 863868-29-5, is a fluorinated benzonitrile derivative featuring a pinacol boronic ester group. This compound serves as a versatile functionalized intermediate in organic synthesis. Its structure, combining a fluorinated aromatic ring, a nitrile group, and a boronic ester, provides multiple reactive sites, making it highly valuable for constructing complex organic molecules. It is particularly useful in medicinal chemistry and materials science research for efficient carbon-carbon bond formation via palladium-catalyzed cross-coupling reactions, such as the Suzuki-Miyaura coupling.
Physical Data
EstimatedEstimated / 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
136.0 °C
Applications / Classifications
Biological Target Reference
No verified biological target assignment. This compound is listed primarily as a research or synthetic intermediate.
Preliminary Safety-Style Reference
PreliminaryPreliminary safety-style information for reference only. Not a supplier SDS.
Handling and Storage
- Handle 4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile with appropriate personal protective equipment (PPE), including chemical-resistant gloves, safety glasses or goggles, and a lab coat. Ensure use in a well-ventilated area or a chemical fume hood to prevent inhalation. Avoid direct contact with skin and eyes. In case of exposure, immediately flush affected areas with plenty of water and seek medical attention if irritation persists. Store the compound in a cool, dry place, away from incompatible materials, and keep containers tightly closed. Always consult the Safety Data Sheet (SDS) for comprehensive safety and handling guidelines before use.
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