331282-37-2 | Potassium cyclopentylmethyltrifluoroborate

Packsize	Purity	Availability	Price	Discounted Price
1g	96%	in stock	$102.00	$71.00
5g	96%	in stock	$356.00	$249.00
25g	96%	in stock	$1,257.00	$880.00

Description

• Catalog Number: AF69489
• Chemical Name: Potassium cyclopentylmethyltrifluoroborate
• CAS Number: 331282-37-2
• Molecular Formula: C6H11BF3K
• Molecular Weight: 190.0560
• MDL Number: MFCD11052656
• SMILES: F[B-](CC1CCCC1)(F)F.[K+]

Computed Properties

• Complexity: 109
• Covalently-Bonded Unit Count: 2
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1

Upstream Synthesis Route

The upstream synthesis route of potassium cyclopentylmethyltrifluoroborate typically involves the following steps:

1. Formation of Cyclopentylmethyl Halide: Synthesis begins with the cyclopentylmethanol reacting with a halogenating agent such as thionyl chloride (SOCl₂) or phosphorus tribromide (PBr₃) to form cyclopentylmethyl chloride or bromide.

2. Formation of Cyclopentylmethyl Grignard Reagent: The cyclopentylmethyl halide then undergoes a Grignard reaction by treating it with magnesium turnings in an anhydrous ether solvent to form the cyclopentylmethylmagnesium halide.

3. Transmetalation: Introduce a source of trifluoroborate anion, such as triethylammonium trifluoroborate ((Et₃NH)BF₄), to the Grignard reagent. This step involves transmetalation where Mg-halide bond is exchanged with the trifluoroborate group. The product is the cyclopentylmethyltrifluoroborate with a magnesium halide by-product.

4. Anion Exchange with Potassium Salts: To obtain the potassium salt, the cyclopentylmethyltrifluoroborate is treated with a potassium-containing compound such as potassium carbonate (K₂CO₃) or potassium chloride (KCl). The exchange of the anions leads to the formation of potassium cyclopentylmethyltrifluoroborate and a by-product of either CO₂ (from the reaction with K₂CO₃) or MgCl₂/KCl (from the reaction with KCl).

5. Purification: The resulting product is typically purified by recrystallization from a suitable solvent, often followed by filtration or centrifugation to remove insoluble impurities. The final compound is dried under reduced pressure to yield high-purity potassium cyclopentylmethyltrifluoroborate suitable for further application.

Each step in the synthesis route should be carefully monitored with appropriate analytical techniques such as NMR, GC-MS, and HPLC to ensure the purity of the intermediates and the final product.