3-(Trifluoromethoxy)fluorobenzene

Base Information

• Chemical Name: 3-(Trifluoromethoxy)fluorobenzene
• CAS No.: 1077-01-6
• Molecular Formula: C7H4F4O
• Molecular Weight: 180.102
• Hs Code.: 2909309090
• European Community (EC) Number: 675-123-1
• DSSTox Substance ID: DTXSID20380452
• Nikkaji Number: J2.650.042G
• Wikidata: Q72511389
• Mol file: 1077-01-6.mol

Synonyms:3-(Trifluoromethoxy)fluorobenzene;1077-01-6;1-fluoro-3-(trifluoromethoxy)benzene;3-(Trifluoromethoxy) fluorobenzene;Benzene, 1-fluoro-3-(trifluoromethoxy)-;m-fluoro trifluoromethoxy benzene;1-FLUORO-3- (TRIFLUOROMETHOXY)BENZENE;SCHEMBL254534;AMY5187;DTXSID20380452;1-fluoro-3-trifluoromethoxybenzene;1-fluoro-3-trifluoromethoxy-benzene;CS-D1690;3-Fluorophenyl trifluoromethyl ether;BBL102194;MFCD00236323;STL555993;AKOS006230387;1-fluoranyl-3-(trifluoromethyloxy)benzene;AC-26097;PS-11656;F0569;FT-0613912;3-(Trifluoromethoxy)fluorobenzene, AldrichCPR;EN300-86272;A801744;J-511010

Chemical Property of 3-(Trifluoromethoxy)fluorobenzene

Chemical Property:

• Refractive Index: 1.3910 to 1.3950
• Boiling Point: 96.4 °C at 760 mmHg
• Flash Point: 8.1 °C
• PSA: 9.23000
• Density: 1.343 g/cm³
• LogP: 2.72430
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 180.01982740
• Heavy Atom Count: 12
• Complexity: 145

Purity/Quality:

99% ^*data from raw suppliers

1-Fluoro-3-(trifluoromethoxy)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,F
• Hazard Codes: Xi,F
• Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)F)OC(F)(F)F

Technology Process of 3-(Trifluoromethoxy)fluorobenzene

There total 8 articles about 3-(Trifluoromethoxy)fluorobenzene 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:

fluorobenzene (462-06-6) + 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)-1H-benzo[d][1,2,3]triazol-3-ium trifluoromethanesulfonate → 2-fluorophenyl trifluoromethyl ether (2106-18-5) + meta-fluoro(trifluoromethoxy)benzene (1077-01-6) + 1-fluoro-4-(trifluoromethoxy)benzene (352-67-0)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 20 ℃; for 16h; Overall yield = 66 %Spectr.; regioselective reaction; Sealed tube; Irradiation;

DOI:10.1002/anie.201808495

Reference yield:

fluorobenzene (462-06-6) + 2-(3,5-bis(trifluoromethyl)phenyl)-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)-1H-benzo[d]imidazole → 2-fluorophenyl trifluoromethyl ether (2106-18-5) + meta-fluoro(trifluoromethoxy)benzene (1077-01-6) + 1-fluoro-4-(trifluoromethoxy)benzene (352-67-0)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 23 ℃; for 16h; Overall yield = 53 %Spectr.; regioselective reaction; Sealed tube; Irradiation;

DOI:10.1002/anie.201800598

Reference yield:

fluorobenzene (462-06-6) + 4-cyano-1- (trifluoromethoxy)pyridin-1-ium bis((trifluoromethyl)sulfonyl)amide → 2-fluorophenyl trifluoromethyl ether (2106-18-5) + meta-fluoro(trifluoromethoxy)benzene (1077-01-6) + 1-fluoro-4-(trifluoromethoxy)benzene (352-67-0)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 20 ℃; for 1h; Overall yield = 54 %Spectr.; Sealed tube; Inert atmosphere; Irradiation;

DOI:10.1002/anie.201806296

upstream raw materials:

3-fluorophenol

fluorobenzene

meta-fluoroaniline

silver(I) trifluoromethoxide

Downstream raw materials:

1-fluoro-2-iodo-3-(trifluoromethoxy)benzene

4-fluoro-2-trifluoromethoxy-benzaldehyde

4-fluoro-1-nitro-2-(trifluoromethoxy)benzene

2-fluoro-1-nitro-4-(trifluoromethoxy) benzene