Chemical Identity
Molecular Formula
C13H15BFNO2
Molecular Weight
247.07 g/mol
Exact Mass
247.117987
PubChem CID
44755210
SMILES String
CC1(C)OB(c2ccc(C#N)cc2F)OC1(C)C
Names & Synonyms
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External Identifiers
Catalog Overview
3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, with CAS 1035235-29-0 and molecular formula C13H15BFNO2, is a highly functionalized intermediate. It combines a fluorinated benzonitrile core with a pinacol boronate ester. The boronate ester group makes it an excellent reagent for carbon-carbon bond formation, especially in Suzuki-Miyaura coupling reactions, allowing for the facile introduction of a 3-fluoro-4-cyanophenyl moiety into various molecular architectures. The presence of fluorine can impart unique physicochemical properties, such as altered pKa, lipophilicity, and metabolic stability, to target...
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3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, with CAS 1035235-29-0 and molecular formula C13H15BFNO2, is a highly functionalized intermediate. It combines a fluorinated benzonitrile core with a pinacol boronate ester. The boronate ester group makes it an excellent reagent for carbon-carbon bond formation, especially in Suzuki-Miyaura coupling reactions, allowing for the facile introduction of a 3-fluoro-4-cyanophenyl moiety into various molecular architectures. The presence of fluorine can impart unique physicochemical properties, such as altered pKa, lipophilicity, and metabolic stability, to target molecules. The nitrile group offers further synthetic handles for transformations like hydrolysis to carboxylic acids or reduction to amines. This compound is valuable in medicinal chemistry and materials science research for synthesizing complex organic molecules.
Physical Data
EstimatedEstimated / predicted physical property values for catalog reference.
Appearance
White 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
135.0 °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 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 hazard information and safe handling procedures. This product is for research use only and not for human or animal therapeutic or diagnostic use.
Related Products / Graph Discovery
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Related products and analog discovery will be available as catalog graph data is expanded.