Chemical Identity
Molecular Formula
C12H13BClNO2
Molecular Weight
249.5 g/mol
Exact Mass
249.072787
PubChem CID
11514325
SMILES String
CC1(C)COB(c2cc(Cl)ccc2C#N)OC1
Names & Synonyms
External Identifiers
Catalog Overview
4-Chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is a research-use chemical characterized by a chlorinated benzonitrile core substituted with a 5,5-dimethyl-1,3,2-dioxaborinane group, commonly known as a neopentyl glycol boronate ester. This compound serves as a versatile building block in organic synthesis, particularly in palladium-catalyzed cross-coupling reactions such as the Suzuki-Miyaura coupling, enabling the formation of new carbon-carbon bonds. Its structure makes it valuable for introducing both a cyano group and a chlorine atom into target molecules, facilitating further functionalization in complex...
Use Context
- Research chemical sourcing
- Custom synthesis and catalog availability review
- COA, SDS, pricing, and fulfillment workflow
Read more catalog context
4-Chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is a research-use chemical characterized by a chlorinated benzonitrile core substituted with a 5,5-dimethyl-1,3,2-dioxaborinane group, commonly known as a neopentyl glycol boronate ester. This compound serves as a versatile building block in organic synthesis, particularly in palladium-catalyzed cross-coupling reactions such as the Suzuki-Miyaura coupling, enabling the formation of new carbon-carbon bonds. Its structure makes it valuable for introducing both a cyano group and a chlorine atom into target molecules, facilitating further functionalization in complex synthetic routes.
Physical Data
EstimatedEstimated / predicted physical property values for catalog reference.
Appearance
White to off-white crystalline solid
Physical State
Solid
Melting Point
98.0 °C
Boiling Point
310.0 °C
Density
1.25 g/cm³
Water Solubility
2.04 × 10⁻⁴ mol/L
Flash Point
170.0 °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-Chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile in a well-ventilated area or fume hood. Wear appropriate personal protective equipment, including safety glasses, gloves, and a lab coat, to prevent skin and eye contact. Avoid inhalation of dust or vapors. In case of contact, wash thoroughly with soap and water. Always refer to the Safety Data Sheet (SDS) for comprehensive safety information and handling procedures before use.
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.