3,4,5-Trichloronitrobenzene

Base Information

• Chemical Name: 3,4,5-Trichloronitrobenzene
• CAS No.: 20098-48-0
• Molecular Formula: C6H2Cl3NO2
• Molecular Weight: 226.446
• Hs Code.: 29049090
• European Community (EC) Number: 243-511-6
• NSC Number: 523881
• UN Number: 2811
• UNII: AH0CU8672K
• DSSTox Substance ID: DTXSID5026205
• Nikkaji Number: J141.356B
• Wikidata: Q27273918
• ChEMBL ID: CHEMBL1443813
• Mol file: 20098-48-0.mol

Synonyms:3,4,5-Trichloronitrobenzene;1,2,3-Trichloro-5-nitrobenzene;20098-48-0;Benzene, 1,2,3-trichloro-5-nitro-;EINECS 243-511-6;UNII-AH0CU8672K;AH0CU8672K;DTXSID5026205;3,4,5-trichloro-1-nitrobenzene;NSC-523881;5-Nitro-1,2,3-trichlorobenzene;1,2,3-trichloro-5-nitro-benzene;NSC523881;3,5-Trichloronitrobenzene;SCHEMBL635165;DTXCID006205;CHEMBL1443813;3,4,5-Trichloro Nitro Benzene;Benzene,2,3-trichloro-5-nitro-;BCP06892;Tox21_200704;1,2,3-Trichloro-5-nitrobenzene #;LS-983;MFCD00061096;STL481334;AKOS015890186;NSC 523881;TRICHLORONITROBENZENE, 3,4,5-;1,2,3-Trichloro-5-nitrobenzene, 96%;NCGC00091289-01;NCGC00091289-02;NCGC00258258-01;PS-10354;CAS-20098-48-0;CS-0127963;FT-0606224;T1580;EN300-127167;F21347;W-107651;Q27273918

Chemical Property of 3,4,5-Trichloronitrobenzene

Chemical Property:

• Appearance/Colour: Pale-yellow crystals or yellow crystalline solid.
• Vapor Pressure: 0.00522mmHg at 25°C
• Melting Point: 68-71 °C(lit.)
• Refractive Index: 1.609
• Boiling Point: 284.1 °C at 760 mmHg
• Flash Point: 125.6 °C
• PSA: 45.82000
• Density: 1.651 g/cm³
• LogP: 4.07820
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: <0.1 g/100 mL at 15℃
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 224.915111
• Heavy Atom Count: 12
• Complexity: 172
• Transport DOT Label: Poison

Purity/Quality:

98% ^*data from raw suppliers

3,4,5-Trichloronitrobenzene ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1Cl)Cl)Cl)[N+](=O)[O-]
• Recent EU Clinical Trials: EFFICACY AND SAFETY ASSESSMENT OF T1580 VERSUS VEHICLE IN DRY EYE DISEASE TREATMENT
• Uses: 3,4,5-Trichloronitrobenzene a reagent, used in the synthesis of INT131, a PPARγ molecule that regulates insulin sensitivity. Also is used in the synthesis of thyroid hormone receptor β selective ligan ds that are used in hormone treatments. 3,4,5-Trichloronitrobenzene a reagent, used in the synthesis of INT131, a PPARγ molecule that regulates insulin sensitivity. Also is used in the synthesis of thyroid hormone receptor β selective ligands that are used in hormone treatments.

Technology Process of 3,4,5-Trichloronitrobenzene

There total 10 articles about 3,4,5-Trichloronitrobenzene 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: 98.5%

4-nitro-2,6-dichloroaniline (99-30-9) → 3,4,5-trichloronitrobenzen (20098-48-0)

Guidance literature:

4-nitro-2,6-dichloroaniline; With sulfuric acid; sodium nitrite; at 50 - 70 ℃; for 1h;

With acetic acid; at 5 ℃; for 1h;

With hydrogenchloride; copper(l) chloride; In water; at 15 - 70 ℃; for 2h;

Reference yield: 98.1%

1,2,3-trichlorobenzene (87-61-6) → 4-nitro-1,2,3-trichlorobenzene (17700-09-3) + 3,4,5-trichloronitrobenzen (20098-48-0)

Guidance literature:

With nitric acid; at 35 ℃; for 1h; Yields of byproduct given;

DOI:10.1002/prac.199633801130

Reference yield: 3.0%

4-nitro-2,6-dichloroaniline (99-30-9) → 3,5-dichloro-1-nitrobenzene (618-62-2) + 3,4,5-trichloronitrobenzen (20098-48-0) + 2,6-Dichloro-4-nitroso-phenylamine

Guidance literature:

In chloroform; Product distribution; Irradiation; other solvents; also in deaerated solutions and in presence of sensitizer;

DOI:10.1111/j.1751-1097.1998.tb09450.x

upstream raw materials:

4-nitro-2,6-dichloroaniline

1,2,3-trichlorobenzene

3,4-dichloronitrobenzene

antimonypentachloride

Downstream raw materials:

1,3-Dichlor-2-<3-methyl-4-(methylthio)-phenoxy>-5-nitrobenzol

1,3-Dichloro-2-(4-fluoro-phenoxy)-5-nitro-benzene

2-(4-Bromo-phenoxy)-1,3-dichloro-5-nitro-benzene

1-(2,6-Dichloro-4-nitro-phenoxy)-naphthalene

Refernces

• 1、 -. "A coccidian preparation method". Paragraph 0020; 0023; 0045-0047. . Retrieved 2018/09/02.
• 2、 -. "Diclazuril and isotope internal standard D4-Diclazuril method for the preparation of". Paragraph 0038; 0039; 0040; 0041. . Retrieved 2016/10/07.