Pentafluorobenzaldehyde

Base Information

• Chemical Name: Pentafluorobenzaldehyde
• CAS No.: 653-37-2
• Molecular Formula: C7HF5O
• Molecular Weight: 196.076
• Hs Code.: 29130000
• European Community (EC) Number: 211-502-6
• NSC Number: 96967
• UNII: S9YIE3JZ4K
• DSSTox Substance ID: DTXSID4022101
• Nikkaji Number: J205.942H
• Wikidata: Q27289101
• Mol file: 653-37-2.mol

Synonyms:2,3,4,5,6-pentafluorobenzaldehyde;pentafluorobenzaldehyde;perfluorobenzaldehyde

Chemical Property of Pentafluorobenzaldehyde

Chemical Property:

• Appearance/Colour: Clear yellowish liquid after melting
• Vapor Pressure: 1.82mmHg at 25°C
• Melting Point: 24-28 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)
• Boiling Point: 166 °C at 760 mmHg
• Flash Point: 77.8 °C
• PSA: 17.07000
• Density: 1.605 g/cm³
• LogP: 2.19460
• Storage Temp.: 2-8°C
• Sensitive.: Air Sensitive
• Water Solubility.: Sparingly Soluble in water (0.027 g/L at 25°C).
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 195.99475546
• Heavy Atom Count: 13
• Complexity: 183

Purity/Quality:

99.9% ^*data from raw suppliers

2,3,4,5,6-Pentafluorobenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,F,Xi
• Hazard Codes: Xn,F,Xi
• Statements: 20/22-36/37/38-20
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(=O)C1=C(C(=C(C(=C1F)F)F)F)F
• Uses: Pentafluorobenzaldehyde was used as derivatization reagent in a study to develop a sensitive method for the determination of primary amines in sewage sludge by headspace solid-phase micro extraction and gas chromatography-tandem mass spectrometry. It was used in the synthesis of novel, high molecular weight fluorinated aromatic polymers.

Technology Process of Pentafluorobenzaldehyde

There total 28 articles about Pentafluorobenzaldehyde 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: 62.4%

pentafluorophenylmagnesium chloride (879-06-1) + N-methyl-N-phenylformamide (93-61-8) → perfluorobenzaldehyde (653-37-2)

Guidance literature:

In diethyl ether; reaction under reflux, 4 hours;;

Reference yield: 61.5%

Pentafluorobenzonitrile (773-82-0) → perfluorobenzaldehyde (653-37-2)

Guidance literature:

With formic acid; nickel-aluminum alloy; In water; at 65 ℃; for 1h; Inert atmosphere; Large scale; Green chemistry;

Reference yield: 61.0%

pentafluorophenyl lithium (1076-44-4) + N-methyl-N-phenylformamide (93-61-8) → perfluorobenzaldehyde (653-37-2)

Guidance literature:

In diethyl ether; reaction at -78°C, 2 hours;;

DOI:10.1039/jr9620003227

upstream raw materials:

(2,3,4,5,6-pentafluorophenyl)methanol

1-(perfluorophenyl)-N-phenylmethanimine

bis(α-pentafluoroanilino-2,3,4,5,6-pentafluorobenzyl)peroxide

(bromomethyl)pentafluorobenzene

Downstream raw materials:

2-(4-nitro-phenyl)-4-(2,3,4,5,6-pentafluoro-benzylidene)-4H-oxazol-5-one

1,2,3,4,5-Pentafluoro-6-(3,3,3-trifluoro-2-trifluoromethyl-propenyl)-benzene

4-nitro-3,5-bis-pentafluorophenyl-4,5-dihydro-isoxazole

C₉F₁₁NO₂

Refernces

Reactions of 5-amino-1,2-azoles with aromatic and heterocyclic o-chloroaldehydes: [1+1] versus [2+1] cyclocondensation

10.1016/S0040-4020(01)00917-6

The research focuses on the reactions between 5-amino-1,2-azoles and aromatic or heterocyclic o-chloroaldehydes, which yield pyrazolo[3,4-b;2,3-b]quinolines, bispyrazolo[3,4-b;4',3'-e]pyridines, and their heterocyclic analogs as [1+1] or [2+1] cyclocondensation products. The study aims to explore the fluorescent properties of these synthesized compounds, which are potentially useful in photophysical processes, devices, and as electroluminescent compounds and polymers. The researchers found that the reactions can lead to different types of products depending on the reactivity of the starting materials, with yields ranging from 52-87%. The chemicals used in the process include various 5-amino-1,2-azoles, pentafluorobenzaldehyde, and other aromatic and heterocyclic aldehydes, which upon reaction, resulted in the formation of fluorescent condensed products with large conjugated π-systems. The conclusions drawn from the research highlight the potential applications of these compounds in areas such as luminescent dyes, scintillators, and fluorescent probes, due to their strong fluorescent properties and the ability to maintain these properties across different solvents and conditions.

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