1-Iodo-4-nitro-2-(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-Iodo-4-nitro-2-(trifluoromethyl)benzene
• CAS No.: 400-75-9
• Molecular Formula: C7H3 F3 I N O2
• Molecular Weight: 317.006
• Hs Code.: 2904909090
• European Community (EC) Number: 849-763-9
• DSSTox Substance ID: DTXSID80598238
• Wikidata: Q82493970
• Mol file: 400-75-9.mol

Synonyms:1-iodo-4-nitro-2-(trifluoromethyl)benzene;400-75-9;2-Iodo-5-nitrobenzotrifluoride;2-(TRIFLUOROMETHYL)-1-IODO-4-NITROBENZENE;MFCD09800734;4-iodo-3-(trifluoromethyl)nitrobenzene;14692-23-0;SCHEMBL1408443;DTXSID80598238;4-iodo-3-trifluoromethyl-nitrobenzene;AKOS005216465;AKOS017344768;4-iodo-3-trifluoromethyl-nitro-benzene;1-iodo-4-nitro-2(trifluoromethyl)benzene;1-iodo-4-nitro-2-trifluoromethyl-benzene;AS-33183;DB-293179;CS-0060326;EN300-68478;Z1094911016

Chemical Property of 1-Iodo-4-nitro-2-(trifluoromethyl)benzene

Chemical Property:

• Melting Point: 82 °C
• Boiling Point: 273.9±40.0 °C(Predicted)
• PSA: 45.82000
• Density: 2.020±0.06 g/cm3(Predicted)
• LogP: 3.74140
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 316.91606
• Heavy Atom Count: 14
• Complexity: 228

Purity/Quality:

98%min ^*data from raw suppliers

1-Iodo-4-nitro-2-(trifluoromethyl)benzene 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Iodo-4-nitro-2-(trifluoromethyl)benzene

There total 3 articles about 1-Iodo-4-nitro-2-(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: 94.0%

4-nitro-2-trifluoromethyl-aniline (121-01-7) → 1-iodo-4-nitro-2-(trifluoromethyl)benzene (400-75-9)

Guidance literature:

With sodium iodide; sodium nitrite; In sulfuric acid; water;

Reference yield:

N-(4-nitro-2-(trifluoromethyl)phenyl)acetamide (395-68-6) → 1-iodo-4-nitro-2-(trifluoromethyl)benzene (400-75-9)

Guidance literature:

Multi-step reaction with 2 steps

1: aq.-ethanolic NaOH

2: acetic acid; sulfuric acid; aqueous sodium nitrite solution; aqueous potassium iodide solution

With sodium hydroxide; sulfuric acid; acetic acid; potassium iodide; sodium nitrite;

DOI:10.1039/jr9510003459

Reference yield:

N-[2-(trifluoromethyl)phenyl]acetamide (344-62-7) → 1-iodo-4-nitro-2-(trifluoromethyl)benzene (400-75-9)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂SO₄; HNO₃

2: aq.-ethanolic NaOH

3: acetic acid; sulfuric acid; aqueous sodium nitrite solution; aqueous potassium iodide solution

With sodium hydroxide; sulfuric acid; nitric acid; acetic acid; potassium iodide; sodium nitrite;

DOI:10.1039/jr9510003459

upstream raw materials:

4-nitro-2-trifluoromethyl-aniline

N-[2-(trifluoromethyl)phenyl]acetamide

N-(4-nitro-2-(trifluoromethyl)phenyl)acetamide

Downstream raw materials:

2-iodo-5-nitro-benzoic acid

1-(trifluoroacetamido)-3,4-bis(trifluoromethyl)benzene

3,4-Bis(trifluoromethyl)aniline

4-nitro-1-(oct-1-ynyl)-2-(trifluoromethyl)benzene

Refernces

• 1、 -. "Isoquinoline derivatives with angiogenesis inhibiting activity". . . Retrieved 2008/06/13.