1-Chloro-4-(trifluoromethoxy)benzene

Base Information

• Chemical Name: 1-Chloro-4-(trifluoromethoxy)benzene
• CAS No.: 461-81-4
• Molecular Formula: C7H4ClF3O
• Molecular Weight: 196.556
• Hs Code.: 29093090
• European Community (EC) Number: 207-315-4
• UNII: 4UBA2QE3RJ
• DSSTox Substance ID: DTXSID10196721
• Nikkaji Number: J196.179I
• Wikidata: Q72511378
• Mol file: 461-81-4.mol

Synonyms:461-81-4;1-Chloro-4-(trifluoromethoxy)benzene;4-(TRIFLUOROMETHOXY)CHLOROBENZENE;1-Chloro-4-trifluoromethoxybenzene;C7H4ClF3O;Benzene, 1-chloro-4-(trifluoromethoxy)-;EINECS 207-315-4;4-Chloro(trifluoromethoxy)benzene;P-CHLOROTRIFLUOROMETHOXYBENZENE;4-Chloro Trifluoro methoxy benzene;4UBA2QE3RJ;SCHEMBL255564;p-Chloro(trifluoromethoxy)benzene;SELFZOLQRDPBKC-UHFFFAOYSA-;AMY5201;DTXSID10196721;4-chlorophenyltrifluoromethyl ether;MFCD00040953;4-Chlorophenyl(trifluoromethyl) ether;AKOS006228376;CS-W010583;1-chloro-4-(trifluoromethyloxy)-benzene;AC-26096;AS-12028;A1716;FT-0616891;T2149;EN300-217621;F11247;W-106099;InChI=1/C7H4ClF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H

Chemical Property of 1-Chloro-4-(trifluoromethoxy)benzene

Chemical Property:

• Appearance/Colour: colorless clear liquid
• Melting Point: 51-53 °C
• Refractive Index: 1.436
• Boiling Point: 145.9 °C at 760 mmHg
• Flash Point: 42 °C
• PSA: 9.23000
• Density: 1.386 g/cm³
• LogP: 3.23860
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 195.9902769
• Heavy Atom Count: 12
• Complexity: 140

Purity/Quality:

99% ^*data from raw suppliers

1-Chloro-4-(trifluoromethoxy)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-10
• Safety Statements: 23-36/37/39-36-33-15-3/7

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1OC(F)(F)F)Cl

Technology Process of 1-Chloro-4-(trifluoromethoxy)benzene

There total 21 articles about 1-Chloro-4-(trifluoromethoxy)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: 65.0%

dithiocarbonic acid O-(4-chloro-phenyl) ester S-methyl ester → 1-chloro-4-(trifluoromethoxy)benzene (461-81-4)

Guidance literature:

With bromine trifluoride; In trichlorofluoromethane;

DOI:10.1016/S0022-1139(99)00031-7

Reference yield: 62.0%

α,α-difluoro(4-chlorophenoxy)acetic acid → 1-chloro-4-(trifluoromethoxy)benzene (461-81-4)

Guidance literature:

With tetrafluoroboric acid; selectfluor II; silver nitrate; In dichloromethane; water; at 80 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.orglett.6b01779

Reference yield: 60.7%

tetrachloromethane (56-23-5) + 4-chloro-phenol (106-48-9,82344-39-6) → 1-chloro-4-(trifluoromethoxy)benzene (461-81-4)

Guidance literature:

With hydrogen fluoride; at 150 ℃; several hours;

DOI:10.1021/ja00246a030

upstream raw materials:

4-chlorophenyl trichloromethyl ether

1-trifluoromethoxybenzene

4-chlorophenyl trifluoroacetate

tetrachloromethane

Downstream raw materials:

4-(trifluoromethoxy)benzonitrile

5-chloro-2-(trifluoromethoxy)benzoic acid

1-trifluoromethoxybenzene

2-trifluoromethoxy aniline

Refernces

• 1、 Kalim, Jorna,Duhail, Thibaut,Pietrasiak, Ewa,Anselmi, Elsa,Magnier, Emmanuel,Togni, Antonio. "Direct Trifluoromethylation of Alcohols Using a Hypervalent Iodosulfoximine Reagent". supporting information. p. 2638 - 2642. Retrieved 2021/01/21.
• 2、 Cendón, Borja,Gulías, Moisés,Ho, Michelle,No?l, Timothy,Nyuchev, Alexander V.,Sambiagio, Carlo,Struijs, Job J. C.,Wan, Ting,Wang, Ying. "Photocatalytic trifluoromethoxylation of arenes and heteroarenes in continuous-flow". supporting information. p. 1305 - 1312. Retrieved 2020/07/10.