Chemical Identity
Molecular Formula
C13H14BClFNO2
Molecular Weight
281.52 g/mol
Exact Mass
281.079015
PubChem CID
53217162
SMILES String
CC1(C)OB(c2cc(C#N)cc(Cl)c2F)OC1(C)C
Names & Synonyms
External Identifiers
Catalog Overview
3-Chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is an organoboron compound characterized by a benzonitrile core substituted with chlorine, fluorine, and a pinacol boronate ester group. Its molecular formula is C13H14BClFNO2 and its molecular weight is 281. 52 g/mol. The pinacol boronate ester moiety makes it highly reactive in palladium-catalyzed cross-coupling reactions, such as the Suzuki-Miyaura coupling, enabling the formation of new carbon-carbon bonds.
Use Context
- Research chemical sourcing
- Custom synthesis and catalog availability review
- COA, SDS, pricing, and fulfillment workflow
Read more catalog context
3-Chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is an organoboron compound characterized by a benzonitrile core substituted with chlorine, fluorine, and a pinacol boronate ester group. Its molecular formula is C13H14BClFNO2 and its molecular weight is 281.52 g/mol. The pinacol boronate ester moiety makes it highly reactive in palladium-catalyzed cross-coupling reactions, such as the Suzuki-Miyaura coupling, enabling the formation of new carbon-carbon bonds. The presence of halogen atoms (chlorine and fluorine) on the aromatic ring provides additional sites for further functionalization or can influence the electronic properties of target molecules. This compound is primarily utilized as a functionalized intermediate in the synthesis of complex organic molecules for research purposes.
Physical Data
EstimatedEstimated / predicted physical property values for catalog reference.
Appearance
white to off-white crystalline powder
Physical State
solid
Melting Point
69.0 °C
Boiling Point
307.0 °C
Density
1.3 g/cm³
Water Solubility
7.76 × 10⁻⁵ mol/L
Flash Point
247.0 °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 of dust or vapors. 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.
Related Products / Graph Discovery
Related products, derivatives, keywords, and application cues for catalog discovery.
Related products and analog discovery will be available as catalog graph data is expanded.