Description

Potassium [3-(tert-butoxy)-3-oxopropyl]trifluoroborate (CAS: 1023357-66-5) is a highly specialized organoboron compound with the molecular formula C₇H₁₃BF₃KO₂. This potassium trifluoroborate derivative is a stable, crystalline solid designed for advanced synthetic applications, particularly in cross-coupling reactions. Its IUPAC name, potassium;trifluoro-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]boranuide, reflects its precise chemical structure, featuring a tert-butyl ester group and a trifluoroborate moiety. The compound is rigorously synthesized and purified to meet the highest standards, ensuring optimal reactivity and consistency for research and industrial use. Ideal for Suzuki-Miyaura couplings, this reagent offers excellent solubility in common organic solvents, facilitating its integration into complex reaction schemes. Packaged under inert conditions to preserve stability, it is a reliable choice for chemists seeking high-precision boron-based reagents.

Properties

• CAS Number: 1023357-66-5
• Complexity: 188
• IUPAC Name: potassium;(3-tert-butoxy-3-oxo-propyl)-trifluoro-boranuide
• InChI: InChI=1S/C7H13BF3O2.K/c1-7(2,3)13-6(12)4-5-8(9,10)11;/h4-5H2,1-3H3;/q-1;+1
• InChI Key: SCIFNXNSQDOFML-UHFFFAOYSA-N
• Exact Mass: 236.0597758
• Molecular Formula: C7H13BF3KO2
• Molecular Weight: 236.08
• SMILES: [B-](CCC(=O)OC(C)(C)C)(F)(F)F.[K+]
• Topological: 26.3
• Monoisotopic Mass: 236.0597758
• Synonyms: Potassium (3-(tert-butoxy)-3-oxopropyl)trifluoroborate, Potassium [3-(tert-butoxy)-3-oxopropyl]trifluoroborate, 833-957-5, 1023357-66-5, POTASSIUM 3-TRIFLUOROBORATOPROPIONATE TERT-BUTYL ESTER, Borate(1-), [3-(1,1-dimethylethoxy)-3-oxopropyl]trifluoro-, potassium (1:1), (T-4)-, POTASSIUM [3-(TERT-BUTOXY)-3-OXOPROPYL]TRIFLUOROBORANUIDE, potassium;trifluoro-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]boranuide, DTXSID50678455, SCIFNXNSQDOFML-UHFFFAOYSA-N, YQB35766, ZB0269, DB-173220, CS-0207543, A51256, EN300-1179715, potassium (3-tert-butoxy-3-oxopropyl)trifluoroborate, Potassium(3-(tert-butoxy)-3-oxopropyl)trifluoroborate, Potassium (3-tert-butoxy-3-oxopropyl)(trifluoro)borate(1-)

Application

Potassium [3-(tert-butoxy)-3-oxopropyl]trifluoroborate is widely employed as a key reagent in transition-metal-catalyzed cross-coupling reactions, particularly Suzuki-Miyaura couplings, due to its enhanced stability and reactivity compared to boronic acids. It serves as a versatile building block in the synthesis of pharmaceuticals, agrochemicals, and advanced materials. The tert-butyl ester group provides additional steric and electronic control, enabling selective transformations. Researchers also utilize it in the development of boron-containing probes for biochemical studies.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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