Dataset for synthesis and authentication of 3,3'-dichlorobiphenyl-4-ol (4-OH-PCB 11)

Xueshu Li; Hans-Joachim Lehmler

doi:10.25820/data.006182

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Dataset for synthesis and authentication of 3,3'-dichlorobiphenyl-4-ol (4-OH-PCB 11)

Xueshu Li and Hans-Joachim Lehmler

University of Iowa

07/06/2022

DOI: 10.25820/data.006182

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txt

Readme_Synthesis_4-OH-PCB1110.94 kBDownload View

READMEDescription of the data including list of files, relationship between files, file types, creators, funding, and methods.Open Data Commons Attribution (ODC-By) V1.0, Open Access

csv

CompoundREADME1.13 kBDownload View

READMEChemical identifier information and some characteristics of the synthesized substances.Open Data Commons Attribution (ODC-By) V1.0, Open Access

mzML

D1_GC-MS_4-MeO-PCB1128.44 MBDownload View

Open Data Commons Attribution (ODC-By) V1.0, Open Access

mzML

D2_GC-MS_4-OH-PCB1128.60 MBDownload View

Open Data Commons Attribution (ODC-By) V1.0, Open Access

D3_H-NMR_4-MeO-PCB111.37 MBDownload View

Open Data Commons Attribution (ODC-By) V1.0, Open Access

Abstract

3,3'-Dichlorobiphenyl-4-ol (4-OH-PCB 11) was synthesized from 4-bromo-2-chloroanisole and 3-chlorobenzene boronic acid using the Suzuki-coupling reaction with Pd2(dba)3 and 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl (DPDB) as the catalyst, followed by demethylation of 3,3'-dichloro-4-methoxybiphenyl (4-MeO-PCB11) with borontribromide (BBr3). The intermediate compounds and final product were characterized and authenticated.

Chemical Synthesis

3,3'-dichlorobiphenyl-4-ol

PCB derivatives

Polychlorinated biphenyls

PCBs

Suzuki-coupling reaction

2-chloro-4-(3-chlorophenyl)-1-methoxybenzene

2-chloro-4-(3-chlorophenyl)phenol

Details

Title: Subtitle: Dataset for synthesis and authentication of 3,3'-dichlorobiphenyl-4-ol (4-OH-PCB 11)
Creators: Xueshu Li - University of Iowa, Occupational and Environmental Health
Hans-Joachim Lehmler - University of Iowa, Occupational and Environmental Health
Contributors: Brian Westra (Data Curator) - University of Iowa, Humanities and Social Sciences/Scholarly Impact
Resource Type: Dataset
DOI: 10.25820/data.006182
Publisher: University of Iowa
Grants: Airborne PCBs: Sources, Exposures, Toxicities, Remediation, P42ES013661, National Institutes of Health (United States, Bethesda) - NIH
Environmental Health Sciences Research Center, P30ES005605, National Institutes of Health (United States, Bethesda) - NIH
PCB-mediated dysbiosis of the gut microbiome: A missing link in PCB-mediated neurodevelopmental disorders?, R01ES031098, National Institutes of Health (United States, Bethesda) - NIH
Molecular and Cellular Basis of PCB Developmental Neurotoxicity, R01ES014901, National Institutes of Health (United States, Bethesda) - NIH
Language: English
Date collected: 02/01/2022–06/15/2022
Date published: 07/06/2022
Academic Unit: Occupational and Environmental Health; Iowa Neuroscience Institute; Humanities and Social Sciences/Scholarly Impact; Iowa Superfund Research Program
Record Identifier: 9984269958602771

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