2-(Trifluoromethyl)cyclohexa-2,5-diene-1,4-dione

Base Information

• Chemical Name: 2-(Trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
• CAS No.: 393-40-8
• Molecular Formula: C7H3F3O2
• Molecular Weight: 176.095
• European Community (EC) Number: 609-652-6
• DSSTox Substance ID: DTXSID701290900
• Nikkaji Number: J547.282B
• Mol file: 393-40-8.mol

Synonyms:2-(TRIFLUOROMETHYL)CYCLOHEXA-2,5-DIENE-1,4-DIONE;393-40-8;2-(Trifluoromethyl)-1,4-benzoquinone;SCHEMBL2430845;trifluoromethyl-1,4-benzoquinone;DTXSID701290900;EN300-202069;2-(trifluoromethyl)-2,5-cyclohexadiene-1,4-dione

Chemical Property of 2-(Trifluoromethyl)cyclohexa-2,5-diene-1,4-dione

Chemical Property:

• Vapor Pressure: 8.54mmHg at 25°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 176.00851382
• Heavy Atom Count: 12
• Complexity: 296

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=O)C(=CC1=O)C(F)(F)F

Technology Process of 2-(Trifluoromethyl)cyclohexa-2,5-diene-1,4-dione

There total 12 articles about 2-(Trifluoromethyl)cyclohexa-2,5-diene-1,4-dione 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: 89.0%

Togni's reagent II (887144-94-7) + p-benzoquinone (106-51-4) → 2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (393-40-8)

Guidance literature:

With copper(l) cyanide; bis(pinacol)diborane; In chloroform-d1; at 20 ℃; for 18h; Reagent/catalyst; Temperature; Concentration; Solvent;

DOI:10.1039/c3cc43357a

Reference yield: 56.0%

Togni's reagent (887144-97-0) + p-benzoquinone (106-51-4) → 2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (393-40-8)

Guidance literature:

With copper(l) cyanide; bis(pinacol)diborane; In chloroform-d1; at 20 ℃; for 18h;

DOI:10.1039/c3cc43357a

Reference yield: 35.0%

4-amino-3-(trifluoromethyl)-phenol (445-04-5) → 2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (393-40-8)

Guidance literature:

With manganese(IV) oxide; In sulfuric acid; at 5 ℃; for 2h;

DOI:10.1021/jo970752k

upstream raw materials:

4-amino-3-(trifluoromethyl)-phenol

3-Trifluoromethylphenol

3-trifluoromethyl-4-nitrophenol

Togni's reagent II

Downstream raw materials:

trans-3-Ethylamino-2-(α,α,α-trifluor-2,5-dihydroxy-o-tolyl)-crotonsaeure-ethylester

2-chloro-3-(trifluoromethyl)-1,4-benzoquinone

4',5'-Dibromo-3',6'-dioxo-2'-trifluoromethyl-bicyclohexyl-1',4'-diene-4-carboxylic acid methyl ester

4',5'-Dibromo-3',6'-dioxo-2'-trifluoromethyl-bicyclohexyl-1',4'-diene-4-carboxylic acid methyl ester

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