1-Azoniabicyclo[2.2.2]octane;chloride

Base Information

• Chemical Name: 1-Azoniabicyclo[2.2.2]octane;chloride
• CAS No.: 39896-06-5
• Molecular Formula: C7H13N^.HCl
• Molecular Weight: 147.648
• Hs Code.: 2933990090
• Nikkaji Number: J240.177K
• Mol file: 39896-06-5.mol

Synonyms:

Chemical Property of 1-Azoniabicyclo[2.2.2]octane;chloride

Chemical Property:

• Vapor Pressure: 4.01mmHg at 25°C
• Melting Point: >300 °C(lit.)
• Boiling Point: 149.5 °C at 760 mmHg
• Flash Point: 36.5 °C
• PSA: 3.24000
• Density: 0.97g/cm3
• LogP: 1.84200
• Solubility.: H2O: 0.1 g/mL, clear
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 147.0814771
• Heavy Atom Count: 9
• Complexity: 75.9

Purity/Quality:

99% ^*data from raw suppliers

Quinuclidine HCl ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1C[NH+]2CCC1CC2.[Cl-]
• Uses: Quinuclidine hydrochloride was used in the synthesis of quinuclidine adducts with group 13 trihydride molecules, MH3 (M = B, Al) and their structure elucidation by gas-phase electron diffraction and quantum chemical calculations. It was used to investigate series of organic hydrochloride salts by solid-state 35Cl and 37Cl NMR spectroscopy.

Technology Process of 1-Azoniabicyclo[2.2.2]octane;chloride

There total 3 articles about 1-Azoniabicyclo[2.2.2]octane;chloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

Quinuclidine (100-76-5) + vinylsulfonyl chloride (6608-47-5) → quinuclidine hydrochloride (39896-06-5) + 1-Aza-bicyclo[2.2.2]octane; compound with ethenesulfonic acid + 2-(quinuclidinio)ethanesulfonate (87323-99-7)

Guidance literature:

With potassium chloride; water; In 1,2-dimethoxyethane; at 1 ℃; Rate constant; Product distribution;

DOI:10.1139/v84-339

Reference yield:

Quinuclidine (100-76-5) + trans-1-propene-1-sulfonyl chloride (98821-29-5) → quinuclidine hydrochloride (39896-06-5) + C10H19NO3S (94129-01-8) + 1-Aza-bicyclo[2.2.2]octane; compound with (E)-propene-1-sulfonic acid

Guidance literature:

With potassium chloride; water; In 1,2-dimethoxyethane; at 1 ℃; Rate constant; Product distribution;

DOI:10.1139/v84-339

Reference yield:

Quinuclidine (100-76-5) + 1,1-dichloro-2,2-bis-(4-nitrophenyl)ethane (35509-87-6) → 1-chloro-2,2-bis-(4-nitrophenyl)ethene (18370-19-9) + quinuclidine hydrochloride (39896-06-5)

Guidance literature:

In acetonitrile; at 10 ℃; Kinetics; Thermodynamic data; temperature, deuterated compound, isotope effect, ΔH(excit.), ΔS(excit.), ΔG(excit.);

upstream raw materials:

Quinuclidine

vinylsulfonyl chloride

trans-1-propene-1-sulfonyl chloride

1,1-dichloro-2,2-bis-(4-nitrophenyl)ethane

Downstream raw materials:

3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonitrile

Quinuclidine

indium

Refernces

• 1、 King,Hillhouse,Skonieczny. "Vinylogous nucleophilic catalysis. Tertiary amine promoted hydrolysis of 1-alkene-1-sulfonyl chlorides". . p. 1977 - 1995. Retrieved 2007/10/02.