1-Nitro-4-(2,2,2-trifluoroethoxy)benzene

Base Information

• Chemical Name: 1-Nitro-4-(2,2,2-trifluoroethoxy)benzene
• CAS No.: 62149-35-3
• Molecular Formula: C8H6F3NO3
• Molecular Weight: 221.136
• Hs Code.: 2909309090
• DSSTox Substance ID: DTXSID80379685
• Nikkaji Number: J777.562H
• Wikidata: Q82169604
• Mol file: 62149-35-3.mol

Synonyms:1-nitro-4-(2,2,2-trifluoroethoxy)benzene;62149-35-3;4-(2,2,2-Trifluoroethoxy)nitrobenzene;1-nitro-4-(2,2,2-trifluoro-ethoxy)-benzene;SCHEMBL745595;DTXSID80379685;BBL040894;MFCD00077608;STK351199;AKOS000313630;p-(2,2,2-trifluroethoxy) nitrobenzene;p-(2,2,2-trifluoroethoxy) nitrobenzene;AS-55104;CS-0206069;EN300-100051;W16365;Z324908450

Chemical Property of 1-Nitro-4-(2,2,2-trifluoroethoxy)benzene

Chemical Property:

• PSA: 55.05000
• LogP: 3.05910
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 221.02997754
• Heavy Atom Count: 15
• Complexity: 218

Purity/Quality:

99% ^*data from raw suppliers

1-Nitro-4-(2,2,2-trifluoroethoxy)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])OCC(F)(F)F

Technology Process of 1-Nitro-4-(2,2,2-trifluoroethoxy)benzene

There total 15 articles about 1-Nitro-4-(2,2,2-trifluoroethoxy)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: 100.0%

2,2,2-trifluoroethanol (75-89-8) + 4-chlorobenzonitrile (100-00-5) → 1-(2,2,2-trifluoroethoxy)-4-nitrobenzene (62149-35-3)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; N,N-dimethyl-formamide; at 25 ℃; for 1h; Inert atmosphere;

DOI:10.1021/acs.joc.0c01250

Reference yield: 98.0%

2,2,2-trifluoroethanol (75-89-8) + 4-Fluoronitrobenzene (350-46-9,178603-76-4) → 1-(2,2,2-trifluoroethoxy)-4-nitrobenzene (62149-35-3)

Guidance literature:

2,2,2-trifluoroethanol; With sodium hydride; In tetrahydrofuran; at 0 - 20 ℃; for 1h;

4-Fluoronitrobenzene; In tetrahydrofuran; at 20 ℃; for 3h;

Reference yield: 98.0%

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 2,2,2-trifluoroethyl methanesulfonate (25236-64-0) → 1-(2,2,2-trifluoroethoxy)-4-nitrobenzene (62149-35-3)

Guidance literature:

With sodium hydride; In N,N,N,N,N,N-hexamethylphosphoric triamide; 1.) r.t., 2.) 110 deg C, 8 h;

DOI:10.1016/S0022-1139(96)03490-2

upstream raw materials:

4-nitro-phenol

2,2,2-trifluoroethyl methanesulfonate

2,2,2-trifluoroethanol

4-chlorobenzonitrile

Downstream raw materials:

1-bromo-4-(2,2,2-trifluoro-ethoxy)benzene

4-(2,2,2-trifluoroethoxy)phenylhydrazine

C₉H₁₀F₃N₃O₂

4-(2,2,2,-trifluoroethoxy)aniline