1,3,7,8-Tetrachlorodibenzo-P-dioxin

Base Information

• Chemical Name: 1,3,7,8-Tetrachlorodibenzo-P-dioxin
• CAS No.: 50585-46-1
• Molecular Formula: C12H4 Cl4 O2
• Molecular Weight: 321.975
• UNII: 85WEE3RG9K
• DSSTox Substance ID: DTXSID30872030
• Nikkaji Number: J74.780G
• Wikidata: Q27269674
• Pharos Ligand ID: T4R94W5946KS
• ChEMBL ID: CHEMBL136222
• Mol file: 50585-46-1.mol

Synonyms:1,3,7,8-TCDD;1,3,7,8-tetrachlorodibenzo-4-dioxin;1,4,7,8-TCDD

Chemical Property of 1,3,7,8-Tetrachlorodibenzo-P-dioxin

Chemical Property:

• Vapor Pressure: 9.92E-07mmHg at 25°C
• Melting Point: 194.25°C
• Refractive Index: 1.6430 (estimate)
• Boiling Point: 415.5°C at 760 mmHg
• Flash Point: 163°C
• PSA: 18.46000
• Density: 1.643g/cm³
• LogP: 6.19820
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 321.893590
• Heavy Atom Count: 18
• Complexity: 317

Purity/Quality:

99% ^*data from raw suppliers

1,3,7,8-TETRACHLORODIBENZO-P-DIOXIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=C(C=C(C2=C1OC3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl
• Uses: 1,3,7,8-Tetrachlorodibenzo-p-dioxin is a standard used in environmental testing and research such as in the study of dioxin contaminants in natural lakes and rivers.

Technology Process of 1,3,7,8-Tetrachlorodibenzo-P-dioxin

There total 7 articles about 1,3,7,8-Tetrachlorodibenzo-P-dioxin 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:

acetylene (74-86-2,25067-58-7) → 1,3,7,8-tetrachloro-dibenzo[1,4]dioxine (50585-46-1) + 1,3,6,8-tetrachloro-dibenzo[1,4]dioxine (33423-92-6) + 1,3,7,9-tetrachlorodioxine (62470-53-5) + 2,3,7,8-Tetrachloro-dibenzo[1,4]dioxine (1746-01-6,56795-67-6)

Guidance literature:

With oxygen; copper dichloride; at 300 ℃; for 0.000555556h; Further byproducts given; Formation of xenobiotics;

DOI:10.1016/S0045-6535(99)00272-6

Reference yield:

→ 1,3,7,8-tetrachloro-dibenzo[1,4]dioxine (50585-46-1) + 1,3,7,9-tetrachlorodioxine (62470-53-5) + 1,2,6,8-tetrachlorodibenzo-p-dioxin (67323-56-2) + 1,4,7,8-tetrachlorodioxine (40581-94-0)

Guidance literature:

With water; oxygen; fly ash; at 298 - 398 ℃; Further byproducts given. Title compound not separated from byproducts; Formation of xenobiotics;

DOI:10.1021/es971077z

Reference yield:

1,2,3,4,7,8-hexachlorodibenzodioxin (39227-28-6) → 1,3,7,8-tetrachloro-dibenzo[1,4]dioxine (50585-46-1) + 1,2,3,4,6,7,9-heptachlorodibenzo-p-dioxin (58200-70-7) + HpCDD 1234678 (35822-46-9) + 1,2,3,4,6,7,8,9-octachlorodibenzodioxin (3268-87-9)

Guidance literature:

With hydrogenchloride; oxygen; fly ash; at 248 ℃; for 0.25h; Further byproducts given;

DOI:10.1021/es950267b

upstream raw materials:

potassium salt of 2,4,5-trichlorophenol

potassium salt of 2,3,5-trichlorophenol

1,2,3,4,7,8-hexachlorodibenzodioxin

acetylene