1041642-14-1 | Potassium trans-2-methylcyclohexyltrifluoroborate

Packsize	Purity	Availability	Price	Discounted Price
1g	97%	in stock	$11.00	$8.00
5g	97%	in stock	$34.00	$24.00
10g	97%	in stock	$67.00	$47.00

Description

• Catalog Number: AB47809
• Chemical Name: Potassium trans-2-methylcyclohexyltrifluoroborate
• CAS Number: 1041642-14-1
• Molecular Formula: C7H13BF3K
• Molecular Weight: 204.08262960000005
• MDL Number: MFCD28955335
• SMILES: C[C@@H]1CCCC[CH-]1[B+3]([F-])([F-])[F-].[K+]

Computed Properties

• Complexity: 137
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 2
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 4

Upstream Synthesis Route

To synthesize Potassium trans-2-methylcyclohexyltrifluoroborate, one would begin with the corresponding trans-2-methylcyclohexanol as the starting material. The synthetic route involves the following key steps:

1. The alcohol group of trans-2-methylcyclohexanol is converted to a good leaving group, typically by forming a mesylate or tosylate derivative, using methanesulfonyl chloride (MsCl) or p-toluenesulfonyl chloride (TsCl) in the presence of a base such as triethylamine (Et3N).

2. The formed mesylate or tosylate is then subjected to a nucleophilic substitution (S_N2) reaction with TBAF (Tetra-n-butylammonium fluoride) to convert the leaving group into a fluoride, resulting in trans-2-methylcyclohexyl fluoride.

3. A subsequent treatment with a trifluoroborating agent such as trimethylamine tris(trifluoroborate) (Me3N·BF3) is carried out to introduce the trifluoroborate group, forming the trans-2-methylcyclohexyltrifluoroborate.

4. Finally, an anion exchange reaction is performed using an aqueous solution of potassium carbonate (K2CO3) to replace any ammonium cations with potassium ions, yielding the desired product, Potassium trans-2-methylcyclohexyltrifluoroborate.

This synthesis route is efficient for achieving the desired compound with a trans-configuration maintained throughout the reaction sequence.