Perfluoroadamantane

Base Information

• Chemical Name: Perfluoroadamantane
• CAS No.: 69064-33-1
• Molecular Formula: C10F16
• Molecular Weight: 898.17
• Hs Code.: 2903898090
• DSSTox Substance ID: DTXSID5073612
• Nikkaji Number: J675.197K
• Wikidata: Q27118089
• Mol file: 69064-33-1.mol

Synonyms:perfluoroadamantane

Chemical Property of Perfluoroadamantane

Chemical Property:

• Vapor Pressure: 14.3mmHg at 25°C
• Melting Point: 229.5-230 °C
• Boiling Point: 126.1°C at 760 mmHg
• Flash Point: 36.6°C
• PSA: 0.00000
• Density: 1.9g/cm³
• LogP: 10.18480
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 0
• Exact Mass: 423.9744506
• Heavy Atom Count: 26
• Complexity: 490

Purity/Quality:

97% ^*data from raw suppliers

Perfluoroadamantane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C12(C(C3(C(C(C1(F)F)(C(C(C2(F)F)(C3(F)F)F)(F)F)F)(F)F)F)(F)F)F

Technology Process of Perfluoroadamantane

There total 2 articles about Perfluoroadamantane 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: 31.1%

adamantane (281-23-2) → 1H-pentadecafluoroadamantane (54767-15-6) + perfluoroadamantane (69064-33-1)

Guidance literature:

With hydrogen fluoride; sodium fluoride; at 4 - 8 ℃; electrochemical fluorination (cell voltage 5-8V; anodic current density 3.0 A/dm²;

DOI:10.1016/S0022-2860(97)00412-2

Reference yield: 28.0%

adamantane (281-23-2) → perfluoroadamantane (69064-33-1)

Guidance literature:

With fluorine; for 7h; Irradiation;

DOI:10.1021/jo00166a047

upstream raw materials:

adamantane

Refernces

Molecular structure of perfluoroadamantane from gas-phase electron diffraction

10.1016/S0022-2860(97)00412-2

The research aimed to determine the molecular structure of perfluoroadamantane using gas-phase electron diffraction. The study sought to examine the structural consequences of hydrogen/fluorine substitution in adamantane, a carbon-cage molecule with high symmetry, by comparing the bond lengths and angles of perfluoroadamantane to those of adamantane. The researchers found that perfluorination expanded the adamantane cage, with a significant lengthening of the C-C bonds by 0.02 ?, attributed to the electron-withdrawing ability of fluorine ligands. The chemicals used in the process included adamantane, sodium fluoride, anhydrous hydrogen fluoride, and Freon-113 for extraction, as well as helium for agitation during the electrochemical fluorination process. The final product, perfluoroadamantane, was obtained with a yield of 31.1% based on the sample fed and a purity of 99.3% as confirmed by gas chromatography.

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