2,3,4,4',5,6-Hexachlorobiphenyl

Base Information

• Chemical Name: 2,3,4,4',5,6-Hexachlorobiphenyl
• CAS No.: 41411-63-6
• Molecular Formula: C₁₂H₄Cl₆
• Molecular Weight: 360.882
• Hs Code.: 2903999010
• UNII: 00865O20QZ
• DSSTox Substance ID: DTXSID8074150
• Nikkaji Number: J151.547K
• Wikidata: Q27231333
• Mol file: 41411-63-6.mol

Synonyms:2,3,4,4',5,6-Hexachlorobiphenyl;41411-63-6;PCB 166;1,2,3,4,5-pentachloro-6-(4-chlorophenyl)benzene;UNII-00865O20QZ;1,1'-Biphenyl, 2,3,4,4',5,6,-hexachloro-;00865O20QZ;2,3,4,4',5,6-Hexachloro-1,1'-biphenyl;1,1'-Biphenyl, 2,3,4,4',5,6-hexachloro-;PCB 166 (2,3,4,4',5,6-Hexachlorobiphenyl);PCB No. 166;SCHEMBL4458316;DTXSID8074150;PCB-166;2,3,4,4',5,6-Hexachlorbiphenyl;2,3,4,4/',5,6-Hexachlorobiphenyl;PCB No. 166 10 microg/mL in Isooctane;Q27231333

Chemical Property of 2,3,4,4',5,6-Hexachlorobiphenyl

Chemical Property:

• Refractive Index: 1.6270 (rough estimate)
• Boiling Point: 396.4°Cat760mmHg
• Flash Point: 193.4°C
• PSA: 0.00000
• Density: 1.593g/cm³
• LogP: 7.27400
• XLogP3: 7.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 359.841466
• Heavy Atom Count: 18
• Complexity: 262

Purity/Quality:

99%, ^*data from raw suppliers

2,3,4,4'',5,6-Hexachlorobiphenyl ^*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=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
• Uses: 2,3,4,4'',5,6-Hexachlorobiphenyl is a polychlorinated biphenyl (PCB) congeners.

Technology Process of 2,3,4,4',5,6-Hexachlorobiphenyl

There total 3 articles about 2,3,4,4',5,6-Hexachlorobiphenyl 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:

1-Chloro-4-iodobenzene (637-87-6) + hexachlorobenzene (118-74-1,67471-27-6) → 2,3,4,4',5,6-hexachlorobiphenyl (41411-63-6)

Guidance literature:

With ethylmagnesium bromide; In tetrahydrofuran;

DOI:10.1016/0045-6535(95)00140-4

Reference yield:

pentachlorobenzene (608-93-5) + 4-chloro-aniline (106-47-8) → 2,3,4,4',5,6-hexachlorobiphenyl (41411-63-6)

Guidance literature:

With isopentyl nitrite;

DOI:10.1016/0045-6535(95)00140-4

Reference yield:

→ 2,3,4,4',5,6-hexachlorobiphenyl (41411-63-6)

Guidance literature:

Nickel-Komplex 2e, Cl2CCCl2, an d. Luft erhitzen;

DOI:10.1021/ic50168a045

upstream raw materials:

1-Chloro-4-iodobenzene

hexachlorobenzene

pentachlorobenzene

4-chloro-aniline

Refernces

• 1、 Wada, Masanori,Kusabe, Koji,Oguro, Keisuke. "Aryl(pentachlorophenyl)nickel(II) complexes. Lack of free rotation about tolyl-nickel bonds and lack of ortho effect in carbonylation". . p. 446 - 449. Retrieved 2007/10/13.