3,4,5-Trichlorocatechol

Base Information

• Chemical Name: 3,4,5-Trichlorocatechol
• CAS No.: 56961-20-7
• Molecular Formula: C6H3 Cl3 O2
• Molecular Weight: 213.448
• DSSTox Substance ID: DTXSID9074060
• Nikkaji Number: J570.391C
• Wikidata: Q82002587
• Mol file: 56961-20-7.mol

Synonyms:3,4,5-TCC;3,4,5-trichlorocatechol

Chemical Property of 3,4,5-Trichlorocatechol

Chemical Property:

• Vapor Pressure: 0.000424mmHg at 25°C
• Melting Point: 115°C (rough estimate)
• Refractive Index: 1.4501 (estimate)
• Boiling Point: 306.5°C at 760 mmHg
• Flash Point: 139.2°C
• PSA: 40.46000
• Density: 1.747g/cm³
• LogP: 3.05800
• Storage Temp.: Refrigerator, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 211.919862
• Heavy Atom Count: 11
• Complexity: 144

Purity/Quality:

99% ^*data from raw suppliers

3,4,5-Trichlorocatechol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)O)O
• Uses: 3,4,5-Trichlorocatechol has found to be toxic to marine algal.

Technology Process of 3,4,5-Trichlorocatechol

There total 5 articles about 3,4,5-Trichlorocatechol 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: 71.0%

4,5,6-trichloroguaiacol (2668-24-8) → 3,4,5-Trichlorbenzkatechin (56961-20-7)

Guidance literature:

With boron tribromide; In dichloromethane; 1,2-dichloro-ethane; for 4h; Heating;

DOI:10.1016/S0045-6535(00)00568-3

Reference yield:

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) → 4,5-dichlorocatechol (3428-24-8) + 3,4,5-Trichlorbenzkatechin (56961-20-7)

Guidance literature:

With chlorine; In dichloromethane; for 0.166667h;

Reference yield:

4,5-dichlorocatechol (3428-24-8) → 3,4,5-Trichlorbenzkatechin (56961-20-7)

Guidance literature:

With chlorine; acetic acid;

upstream raw materials:

4,5-dichlorocatechol

4,5,6-trichloroguaiacol

benzene-1,2-diol

chlorine

Downstream raw materials:

1,2,3-trichloro-4,5-dimethoxybenzene

Refernces

• 1、 Lindstroem, K.,Oesterberg, F.. "Synthesis, X-ray structure determination, and formation of 3,4,5-trichloroquaiacol occuring in kraft pulp spent bleach liquors". . p. 815 - 822. Retrieved 2007/10/02.