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

Base Information

• Chemical Name: 1-Bromo-2-nitro-4-(trifluoromethoxy)benzene
• CAS No.: 95668-21-6
• Molecular Formula: C7H3BrF3NO3
• Molecular Weight: 286.005
• Hs Code.: 2909309090
• DSSTox Substance ID: DTXSID40592994
• Wikidata: Q82487368
• Mol file: 95668-21-6.mol

Synonyms:1-BROMO-2-NITRO-4-(TRIFLUOROMETHOXY)BENZENE;95668-21-6;2-Bromo-5-(trifluoromethoxy)nitrobenzene;1-Bromo-2-nitro-4-trifluoromethoxybenzene;MFCD13194446;_x000D_2-Bromo-5-(trifluoromethoxy)nitrobenzene;Benzene, 1-bromo-2-nitro-4-(trifluoromethoxy)-;SCHEMBL3257088;DTXSID40592994;VDA66821;3-nitro-4-bromotrifluoromethoxybenzene;AKOS016005710;2-nitro-4-trifluoromethoxy-bromobenzene;AS-19291;SY020766;DB-363405;CS-0040121;C10096

Chemical Property of 1-Bromo-2-nitro-4-(trifluoromethoxy)benzene

Chemical Property:

• Boiling Point: 237.8±35.0 °C(Predicted)
• PSA: 55.05000
• Density: 1.811±0.06 g/cm3(Predicted)
• LogP: 3.77910
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 284.92484
• Heavy Atom Count: 15
• Complexity: 243

Purity/Quality:

99% ^*data from raw suppliers

1-Bromo-2-nitro-4-(trifluoromethoxy)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1OC(F)(F)F)[N+](=O)[O-])Br

Technology Process of 1-Bromo-2-nitro-4-(trifluoromethoxy)benzene

There total 2 articles about 1-Bromo-2-nitro-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: 78.0%

2-nitro-4-trifluoromethoxyaniline (2267-23-4) → 1-bromo-2-nitro-4-(trifluoromethoxy)benzene (95668-21-6)

Guidance literature:

With tert.-butylnitrite; copper(ll) bromide; In acetonitrile; at 20 ℃; for 1h;

Reference yield:

3-chloro-4-trifluoromethoxy-aniline (64628-73-5) + copper(I) bromide (7787-70-4) → 4-bromo-2-chloro-1-trifluoromethoxybenzene (158579-80-7) + 1-bromo-2-nitro-4-(trifluoromethoxy)benzene (95668-21-6)

Guidance literature:

With hydrogen bromide; sodium nitrite; In sulfuric acid; water; acetic acid;

Reference yield: 97.0%

1-bromo-2-nitro-4-(trifluoromethoxy)benzene (95668-21-6) + methyl 5-amino-3-{[(1R)-1-(2-chlorophenyl)ethyl]oxy}-2-thiophenecarboxylate (929039-97-4) → methyl 3-{[(1R)-1-(2-chlorophenyl)ethyl]oxy}-5-({2-nitro-4-[(trifluoromethyl)oxy]phenyl}amino)-2-thiophenecarboxylate (959999-81-6)

Guidance literature:

With caesium carbonate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 60 ℃; for 16h;

upstream raw materials:

2-nitro-4-trifluoromethoxyaniline

3-chloro-4-trifluoromethoxy-aniline

copper(I) bromide

Downstream raw materials:

methyl 3-{[(1R)-1-(2-chlorophenyl)ethyl]oxy}-5-({2-nitro-4-[(trifluoromethyl)oxy]phenyl}amino)-2-thiophenecarboxylate

2-nitro-4-(trifluoromethoxy)benzonitrile

C₁₆H₁₉F₃N₂O₇

C₁₃H₉F₃N₂O₅S

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