2,3,5,6-Tetrafluorotoluene

Base Information

• Chemical Name: 2,3,5,6-Tetrafluorotoluene
• CAS No.: 5230-78-4
• Molecular Formula: C7H4F4
• Molecular Weight: 164.102
• Hs Code.: 29039990
• European Community (EC) Number: 226-028-5
• NSC Number: 97004
• UNII: 344KT4ZU8T
• DSSTox Substance ID: DTXSID80200329
• Nikkaji Number: J297.946B
• Wikidata: Q83073410
• Mol file: 5230-78-4.mol

Synonyms:2,3,5,6-Tetrafluorotoluene;5230-78-4;1,2,4,5-Tetrafluoro-3-methylbenzene;Benzene, 1,2,4,5-tetrafluoro-3-methyl-;344KT4ZU8T;EINECS 226-028-5;MFCD00000313;NSC-97004;NSC97004;UNII-344KT4ZU8T;SCHEMBL169896;DTXSID80200329;NSC 97004;2,3,5,6-Tetrafluorotoluene, 99%;AKOS015853328;1,2,4,5-Tetrafluoro-3-methylbenzene #;AS-62492;AM20040624;FT-0609435

Chemical Property of 2,3,5,6-Tetrafluorotoluene

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 17.4mmHg at 25°C
• Melting Point: -40°C
• Refractive Index: n20/D 1.42(lit.)
• Boiling Point: 121.6 °C at 760 mmHg
• Flash Point: 23.3 °C
• PSA: 0.00000
• Density: 1.339g/cm³
• LogP: 2.55140
• Storage Temp.: Flammables area
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 164.02491278
• Heavy Atom Count: 11
• Complexity: 124

Purity/Quality:

98%min ^*data from raw suppliers

2,3,5,6-Tetrafluorotoluene 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn; F; Xi
• Hazard Codes: Xn,F,Xi
• Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC(=C1F)F)F)F

Technology Process of 2,3,5,6-Tetrafluorotoluene

There total 12 articles about 2,3,5,6-Tetrafluorotoluene 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: 78.0%

p-Chloro-o,o,m,m-tetrafluorotrichloromethylbenzene (87228-30-6) → 4-chloro-2,3,5,6-tetrafluorotoluene (60903-82-4) + 2,3,5,6-tetrafluorotoluene (5230-78-4)

Guidance literature:

With hydrogenchloride; zinc; In water; N,N-dimethyl-formamide; at 55 ℃; for 8h;

Reference yield: 72.0%

2,3,4,5,6-pentafluorotoluene (771-56-2) → 2,3,5,6-tetrafluorotoluene (5230-78-4)

Guidance literature:

With sodium tetrahydroborate; In dimethyl sulfoxide;

DOI:10.1021/acs.orglett.0c04305

Reference yield: 65.0%

2,3,4,5,6-pentafluorotoluene (771-56-2) → 5-methyl-1,2,3,4-tetrafluorobenzene (21622-19-5) + 2,3,5,6-tetrafluorotoluene (5230-78-4) + 2,4,5,6-tetrafluorotoluene

Guidance literature:

With H₂SiEt₂; tetrabutylammonium triphenyldifluorosilicate; In tetrahydrofuran; benzene-d6; at 60 ℃; for 40h; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201708003

upstream raw materials:

1,2,4,5-Tetrafluorobenzene

methyl iodide

2,3,5,6-Tetrafluor-4-methylphenylhydrazin

p-Chloro-o,o,m,m-tetrafluorotrichloromethylbenzene

Downstream raw materials:

2,3,5,6-tetrafluoro-4-methylbenzoic acid

3-(bromomethyl)-1,2,4,5-tetrafluorobenzene

1,4-dimethyl-2,3,5,6-tetrafluorobenzene

2,2-dimethyl-1-(2,3,5,6-tetrafluoro-4-methylphenyl)propan-1-ol

Refernces

• 1、 Cheng, Jin-Pei,Yang, Jin-Dong,Zhang, Jingjing,Zhao, Xiao. "Diazaphospholene-Catalyzed Hydrodefluorination of Polyfluoroarenes with Phenylsilane via Concerted Nucleophilic Aromatic Substitution". supporting information. . Retrieved 2022/01/03.
• 2、 Shabalin, Anton Yu.,Adonin, Nicolay Yu.,Bardin, Vadim V.. "Substitution of fluorine in M[C6F5BF3] with organolithium compounds: Distinctions between O- and N-nucleophiles". supporting information. p. 703 - 713. Retrieved 2017/06/21.