Description

Potassium (cyanomethyl)trifluoroboranuide (CAS No. 888711-58-8) is a highly specialized organoboron compound with the molecular formula C₂H₂BF₃KN. This potassium-stabilized trifluoroborate reagent is widely utilized in advanced synthetic organic chemistry, particularly in cross-coupling reactions such as Suzuki-Miyaura couplings. Its unique structure, featuring a reactive cyanomethyl group adjacent to the trifluoroborate moiety, makes it a versatile building block for the introduction of functionalized alkyl groups into complex molecular architectures. The compound is supplied as a high-purity solid, typically as a white to off-white crystalline powder, and should be stored under inert conditions to maintain stability. With a molecular weight of 147.95 g/mol, this air-sensitive material is packaged in amber glass vials or sealed containers under nitrogen to ensure maximum shelf life and performance in sensitive applications.

Properties

• CAS Number: 888711-58-8
• Complexity: 102
• IUPAC Name: potassium;cyanomethyl(trifluoro)boranuide
• InChI: InChI=1S/C2H2BF3N.K/c4-3(5,6)1-2-7;/h1H2;/q-1;+1
• InChI Key: IJENQMHWPRCCBA-UHFFFAOYSA-N
• Exact Mass: 146.9869452
• Molecular Formula: C2H2BF3KN
• Molecular Weight: 146.95
• SMILES: [B-](CC#N)(F)(F)F.[K+]
• Topological: 23.8
• Monoisotopic Mass: 146.9869452
• Synonyms: potassium (cyanomethyl)trifluoroboranuide, 691-564-2, Potassium (cyanomethyl)trifluoroborate, 888711-58-8, potassium;cyanomethyl(trifluoro)boranuide, MFCD11052818, SCHEMBL14637475, DTXSID80635415, Potassium(cyanomethyl)trifluoroborate, AKOS006343097, AT28078, FP84637, SY224148, CS-0209363, Potassium (cyanomethyl)(trifluoro)borate(1-), EN300-179647

Application

Potassium (cyanomethyl)trifluoroboranuide serves as a critical reagent in transition metal-catalyzed cross-coupling reactions, enabling the synthesis of complex organic molecules with cyanomethyl functionality. It is particularly valuable in pharmaceutical research for constructing drug intermediates with nitrile groups that can be further derivatized. The compound’s stability and reactivity make it ideal for automated synthesis platforms and high-throughput screening applications in medicinal chemistry.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (25%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (25%)
• STOT SE 3 (100%)

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