1,4-Bis(trifluoromethyl)benzene

Base Information

• Chemical Name: 1,4-Bis(trifluoromethyl)benzene
• CAS No.: 433-19-2
• Molecular Formula: C8H4F6
• Molecular Weight: 214.11
• Hs Code.: 29039990
• European Community (EC) Number: 207-086-0
• NSC Number: 61992
• UNII: A7C3RX7Y2R
• DSSTox Substance ID: DTXSID1059991
• Nikkaji Number: J60.946C
• Wikidata: Q72447150
• Mol file: 433-19-2.mol

Synonyms:1,4-Bis(trifluoromethyl)benzene;433-19-2;1,4-di(Trifluoromethyl)benzene;Benzene, 1,4-bis(trifluoromethyl)-;Hexafluoro-p-xylene;1,4-Bis(trifluoromethyl)-benzene;p-Bis(trifluoromethyl)benzene;1,4-bis-trifluoromethylbenzene;alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-p-xylene;NSC 61992;A7C3RX7Y2R;EINECS 207-086-0;MFCD00000402;NSC-61992;a,a,a,a',a',a'-hexafluoro-p-xylene;p-trifluoromethylbenzotrifluoride;1,4-Bis(Trifluoromethyl)Benzene-Ring-13C6;p-Xylene, alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-;p-Xylene, .alpha.,.alpha.,.alpha.,.alpha.',.alpha.',.alpha.'-hexafluoro-;NSC61992;p-xylene hexafluoride;UNII-A7C3RX7Y2R;SCHEMBL63468;DTXSID1059991;1,4-Bis-trifluoromethyl-benzene;Benzene,4-bis(trifluoromethyl)-;1,4-bis-(trifluoromethyl)benzene;A,A,A,A',A'-hexafluoro-p-xylene;AMY10432;FD2076;AKOS000120050;1,4-Bis(trifluoromethyl)benzene, 98%;AC-13881;PS-11445;B1408;FT-0606805;EN300-20090;A826241;W-106235;Z104476788;.alpha.,.alpha.,.alpha.',.alpha.',.alpha.'-Hexafluoro-p-xylene;p-Xylene,.alpha.,.alpha.,.alpha.',.alpha.',.alpha.'-hexafluoro-;.alpha.,.alpha.,.alpha.,.alpha.',.alpha.',.alpha.'-Hexafluoro-p-xylene

Chemical Property of 1,4-Bis(trifluoromethyl)benzene

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 22.1mmHg at 25°C
• Melting Point: -1°C
• Refractive Index: n20/D 1.379(lit.)
• Boiling Point: 116 °C at 760 mmHg
• Flash Point: 21.7 °C
• PSA: 0.00000
• Density: 1.38 g/cm³
• LogP: 3.72420
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 214.02171910
• Heavy Atom Count: 14
• Complexity: 161

Purity/Quality:

99% ^*data from raw suppliers

1,4-Bis(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Halogenated Monoaromatics
• Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)C(F)(F)F

Technology Process of 1,4-Bis(trifluoromethyl)benzene

There total 60 articles about 1,4-Bis(trifluoromethyl)benzene 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: 82.0%

1-Chloro-4-iodobenzene (637-87-6) + methyl 3-oxa-ω-fluorosulfonylperfluoropentanoate (88986-32-7) → 1,4-bis(trifluoromethyl)benzene (433-19-2)

Guidance literature:

With copper(l) iodide; In N,N-dimethyl-formamide; at 100 ℃; for 8h;

DOI:10.1039/c39930001389

Reference yield: 75.0%

1,4-bis(trichloromethyl)benzene (68-36-0) → 1,4-bis(trifluoromethyl)benzene (433-19-2)

Guidance literature:

With hydrogen fluoride; at 150 ℃; for 7h; under 77574.3 Torr;

DOI:10.1016/j.jfluchem.2007.05.007

Reference yield: 72.0%

4-trifluoromethylphenylboronic acid (128796-39-4) + sodium 2,2,2-trifluoroacetate (2923-18-4) → 1,4-bis(trifluoromethyl)benzene (433-19-2)

Guidance literature:

With potassium fluoride; potassium phosphate; In water; N,N-dimethyl-formamide; at 20 ℃; for 48h; Irradiation; Inert atmosphere;

DOI:10.1021/acs.oprd.9b00225

upstream raw materials:

terephthalic acid

1,4-bis(trichloromethyl)benzene

1,4-benzenedicarboxylic acid dimethyl ester

1-Chloro-4-iodobenzene

Downstream raw materials:

1,2,4,5-tetrachloro-3,6-bis-trifluoromethyl-benzene

terephthalic acid

perfluoro-1,4-dimethylcyclohexane

2-chloro 1,4-bis(trifluoromethyl)benzene

Refernces

• 1、 Demonti, Luca,Mézailles, Nicolas,Nebra, Noel,Saffon-Merceron, Nathalie. "Cross-Coupling through Ag(I)/Ag(III) Redox Manifold". supporting information. p. 15396 - 15405. Retrieved 2021/10/12.
• 2、 Xiao, Chang,Zhang, Song-Lin. "Isolation of OH-bridged Ag(i)/Cu(iii) and ion-pair Cu(i)/Cu(iii) trifluoromethyl complexes with monophosphines". supporting information. p. 848 - 853. Retrieved 2019/01/21.