2,2',3,3',4',5,5'-Heptachloro-4-biphenylol

Base Information

• Chemical Name: 2,2',3,3',4',5,5'-Heptachloro-4-biphenylol
• CAS No.: 158076-64-3
• Molecular Formula: C₁₂H₃Cl₇O
• Molecular Weight: 411.326
• DSSTox Substance ID: DTXSID80166370
• Nikkaji Number: J1.807.344G
• Wikidata: Q27115890
• Mol file: 158076-64-3.mol

Synonyms:158076-64-3;2,2',3,3',4',5,5'-Heptachloro-4-biphenylol;(1,1'-Biphenyl)-4-ol, 2,2',3,3',4',5,5'-heptachloro-;2,2',3,3',4',5,5'-Heptachloro-(1,1'-biphenyl)-4-ol;[1,1'-biphenyl]-4-ol, 2,2',3,3',4',5,5'-heptachloro-;2,3,6-trichloro-4-(2,3,4,5-tetrachlorophenyl)phenol;SCHEMBL15478243;CHEBI:34194;DTXSID80166370;4'-OH-CB-172;2,2',3,3',4',5,5'-heptachlorobiphenyl-4-ol;4-Hydroxy-2,2',3,3',4',5,5'-heptachlorobiphenyl;Q27115890;[1,1'-Biphenyl]-4-ol, 2,2',3,3',4',5,5'-heptachloro- (9CI)

Chemical Property of 2,2',3,3',4',5,5'-Heptachloro-4-biphenylol

Chemical Property:

• Boiling Point: 427.6°Cat760mmHg
• Flash Point: 212.4°C
• PSA: 20.23000
• Density: 1.736g/cm³
• LogP: 7.63300
• XLogP3: 7.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 409.797408
• Heavy Atom Count: 20
• Complexity: 344

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=C(C(=C1Cl)O)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl
• Uses: 2,2'',3,3'',4'',5,5''-Heptachloro-4-biphenylol is a standard for environmental testing and research. Studies on the effects of polychlorinated biphenyls (PCBs) on serum thyroid hormone levels in pregnant woman and their infants. Polychlorinated biphenyl exposure and deiodinase activity in young infants. Hydroxylated polychlorinated biphenyls (OH-PCBs) are formed as major metabolites of PCBs by cytochrome P 450 enzyme-mediated oxidation.

Technology Process of 2,2',3,3',4',5,5'-Heptachloro-4-biphenylol

There total 2 articles about 2,2',3,3',4',5,5'-Heptachloro-4-biphenylol 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:

2,3,4,5-tetrachloroaniline (634-83-3) + 1,2,4-trichloro-3-methoxybenzene (50375-10-5) → 2,2',3',4,4',5,5'-Heptachlorobiphenyl-3-ol + 4'-hydroxy-2,2',3,3',4,5,5'-heptachlorobiphenyl (158076-64-3) + 4-hydroxy-2,2',3,4',5,5'6-heptachlorobiphenyl (158076-68-7)

Guidance literature:

2,3,4,5-tetrachloroaniline; 1,2,4-trichloro-3-methoxybenzene; With isopentyl nitrite; at 140 ℃;

With boron tribromide; In dichloromethane;

DOI:10.1016/0045-6535(95)00162-2

Reference yield:

2,3,4,5-tetrachloroaniline (634-83-3) + 1,2,4-trichloro-3-methoxybenzene (50375-10-5) → 2,2',3',4,4',5,5'-Heptachlorobiphenyl-3-ol + 4'-hydroxy-2,2',3,3',4,5,5'-heptachlorobiphenyl (158076-64-3)

Guidance literature:

With boron tribromide; isopentyl nitrite; Multistep reaction; 1.) 130 deg C, 2.) CH₂Cl₂, reflux;

upstream raw materials:

2,3,4,5-tetrachloroaniline

1,2,4-trichloro-3-methoxybenzene

Refernces

• 1、 Mannila, Erkki,Kolehmainen, Erkki,Rissanen, Kari. "Hydroxylated PCB Derivatives. Synthesis and Structure Elucidation by NMR Spectroscopy and X-Ray Diffraction". . p. 684 - 688. Retrieved 2007/10/02.