3-Nitro-5-iodobenzotrifluoride

Base Information

• Chemical Name: 3-Nitro-5-iodobenzotrifluoride
• CAS No.: 41253-01-4
• Molecular Formula: C7H3F3INO2
• Molecular Weight: 317.006
• Hs Code.: 2904909090
• European Community (EC) Number: 696-295-4
• DSSTox Substance ID: DTXSID60445877
• Wikidata: Q82264421
• Mol file: 41253-01-4.mol

Synonyms:3-Nitro-5-iodobenzotrifluoride;41253-01-4;3-Iodo-5-nitrobenzotrifluoride;1-iodo-3-nitro-5-(trifluoromethyl)benzene;5-IODO-3-NITRO-1-TRIFLUOROMETHYLBENZENE;1-IODO-3-NITRO-5-BENZOTRIFLUORIDE;MFCD03412248;SCHEMBL2976324;DTXSID60445877;AKOS016005980;CS-W006494;AC-26139;DS-12404;5-Iodo-3-nitro-1-(trifluoromethyl)benzene;FT-0691112;A21492;1-Iodo-3-nitro-5-benzotrifluoride

Chemical Property of 3-Nitro-5-iodobenzotrifluoride

Chemical Property:

• Vapor Pressure: 0.016mmHg at 25°C
• Boiling Point: 264.342oC at 760 mmHg
• Flash Point: 113.67oC
• PSA: 45.82000
• Density: 2.021g/cm3
• 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

3-Nitro-5-iodobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Nitro-5-iodobenzotrifluoride

There total 2 articles about 3-Nitro-5-iodobenzotrifluoride 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: 60.0%

2-nitro-4-trifluoromethylbenzoic acid (320-94-5) → 1-iodo-3-nitro-5-(trifluoromethyl)benzene (41253-01-4)

Guidance literature:

With copper(I) oxide; potassium phosphate; bismuth (III) nitrate pentahydrate; oxygen; palladium diacetate; sodium iodide; In dimethyl sulfoxide; at 170 ℃; for 10h; regioselective reaction; Schlenk technique; Green chemistry;

DOI:10.1021/acs.orglett.9b00460

Reference yield: 21.0%

3-trifluoromethylnitrobenzene (98-46-4) → 1-iodo-3-nitro-5-(trifluoromethyl)benzene (41253-01-4)

Guidance literature:

With N-iodo-succinimide; sulfuric acid; at 50 ℃; for 6h;

DOI:10.1021/jm0103763

Reference yield: 80.0%

1-iodo-3-nitro-5-(trifluoromethyl)benzene (41253-01-4) → 3-iodo-5-trifluoromethylaniline (389571-69-1)

Guidance literature:

With tin(ll) chloride; In ethanol; for 1h; Heating;

DOI:10.1021/jm0103763

upstream raw materials:

3-trifluoromethylnitrobenzene

2-nitro-4-trifluoromethylbenzoic acid

Downstream raw materials:

3-iodo-5-trifluoromethylaniline

(-)-3-(2-chlorophenyl)-6-cyano-1-(2-diethylaminoethyl)-(3R)-hydroxy-4-trifluoromethyloxindole

3-(2-chlorophenyl)-1-(2-diethylaminoethyl)-3-hydroxy-6-iodo-4-trifluoromethyloxindole

3-(2-chlorophenyl)-1-(2-diethylaminoethyl)-3(S)-hydroxy-6-iodo-4-trifluoromethyloxindole

Refernces

• 1、 -. "Method for synthesizing m-iodonitrobenzene compound". Paragraph 0075-0076. . Retrieved 2018/03/24.
• 2、 Chambers, Richard D.,Skinner, Christopher J.,Atherton, Malcolm J.,Moilliet, John S.. "Elemental fluorine. Part 4. Use of elemental fluorine for the halogenation of aromatics". . p. 1659 - 1664. Retrieved 2007/10/03.