3,4,4',5-Tetrachlorobiphenyl

Base Information

• Chemical Name: 3,4,4',5-Tetrachlorobiphenyl
• CAS No.: 70362-50-4
• Molecular Formula: C12H6Cl4
• Molecular Weight: 291.99
• European Community (EC) Number: 690-324-4
• UNII: 7R8ZU2864J
• DSSTox Substance ID: DTXSID6074209
• Nikkaji Number: J431.701G
• Wikidata: Q27155437
• ChEMBL ID: CHEMBL137799
• Mol file: 70362-50-4.mol

Synonyms:3,4,4',5-TETRACHLOROBIPHENYL;70362-50-4;PCB 81;1,2,3-trichloro-5-(4-chlorophenyl)benzene;3,4,4',5-Tetrachloro-1,1'-biphenyl;PCB No. 81;UNII-7R8ZU2864J;CHEMBL137799;CHEBI:81516;7R8ZU2864J;PCB No. 81 10 microg/mL in Isooctane;1,1'-Biphenyl, 3,4,4',5-tetrachloro;1,1'-Biphenyl, 3,4,4',5-tetrachloro-;PCB 81 (3,4,4',5-Tetrachlorobiphenyl);SCHEMBL307934;PCB-81;DTXSID6074209;3,4,4/',5-Tetrachlorobiphenyl;3,4,5,4'-Tetrachloro-biphenyl;VCA36250;BDBM50408379;3,4,4,5-TETRACHLOROBIPHENYL;3,4,4'5-TCB;C18114;Q27155437

Chemical Property of 3,4,4',5-Tetrachlorobiphenyl

Chemical Property:

• Melting Point: 106.53°C (estimate)
• Refractive Index: 1.6120 (rough estimate)
• Boiling Point: 374.95°C (rough estimate)
• Flash Point: 187.7oC
• PSA: 0.00000
• Density: 1.4420 (rough estimate)
• LogP: 5.96720
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 291.919411
• Heavy Atom Count: 16
• Complexity: 213

Purity/Quality:

98%Min ^*data from raw suppliers

3,4,4'',5-Tetrachlorobiphenyl ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl
• Uses: 3,4,4'',5-Tetrachlorobiphenyl is a polychlorinated biphenyl (PCB) congeners.

Technology Process of 3,4,4',5-Tetrachlorobiphenyl

There total 5 articles about 3,4,4',5-Tetrachlorobiphenyl 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: 42.0%

3,5,4'-trichloro-biphenyl-4-ylamine (380599-69-9) → 3,4,4',5-tetrachlorobiphenyl (70362-50-4)

Guidance literature:

3,5,4'-trichloro-biphenyl-4-ylamine; With sulfuric acid; sodium nitrite;

With copper(l) chloride; Formation of xenobiotics;

DOI:10.1016/S0045-6535(00)00546-4

Reference yield:

4-bromo-2,6-dichloroaniline (697-88-1) → 3,4,4',5-tetrachlorobiphenyl (70362-50-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 82 percent / Na₂CO₃ / Pd(PPh₃)4 / toluene; ethanol / 14 h / 80 °C / Formation of xenobiotics

2.1: H₂SO₄; NaNO₂

2.2: 42 percent / CuCl / Formation of xenobiotics

With sulfuric acid; sodium carbonate; sodium nitrite; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In ethanol; toluene; 1.1: Suzuki coupling reaction / 2.2: Sandmeyer reaction;

DOI:10.1016/S0045-6535(00)00546-4

Reference yield:

4-Chlorophenylboronic acid (1679-18-1) → 3,4,4',5-tetrachlorobiphenyl (70362-50-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 82 percent / Na₂CO₃ / Pd(PPh₃)4 / toluene; ethanol / 14 h / 80 °C / Formation of xenobiotics

2.1: H₂SO₄; NaNO₂

2.2: 42 percent / CuCl / Formation of xenobiotics

With sulfuric acid; sodium carbonate; sodium nitrite; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In ethanol; toluene; 1.1: Suzuki coupling reaction / 2.2: Sandmeyer reaction;

DOI:10.1016/S0045-6535(00)00546-4

upstream raw materials:

chlorobenzene

3,4,5-trichloroaniline

3,5,4'-trichloro-biphenyl-4-ylamine

4-bromo-2,6-dichloroaniline

Refernces

• 1、 Lehmler, Hans-Joachim,Robertson, Larry W. "Synthesis of polychlorinated biphenyls (PCBs) using the Suzuki-coupling". . p. 137 - 143. Retrieved 2007/10/03.