4,5,6-Trifluorobenzene-1,3-diol

Base Information

• Chemical Name: 4,5,6-Trifluorobenzene-1,3-diol
• CAS No.: 224434-11-1
• Molecular Formula: C₆H₃F₃O₂
• Molecular Weight: 164.084
• DSSTox Substance ID: DTXSID50578885
• Nikkaji Number: J1.092.206B
• Wikidata: Q82469225
• Mol file: 224434-11-1.mol

Synonyms:224434-11-1;4,5,6-TRIFLUOROBENZENE-1,3-DIOL;SCHEMBL516276;DTXSID50578885;1,3-Benzenediol,4,5,6-trifluoro-(9CI)

Chemical Property of 4,5,6-Trifluorobenzene-1,3-diol

Chemical Property:

• PSA: 40.46000
• LogP: 1.51510
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 164.00851382
• Heavy Atom Count: 11
• Complexity: 130

Purity/Quality:

99%+ ^*data from raw suppliers

4,5,6-TRIFLUOROBENZENE-1,3-DIOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=C(C(=C1O)F)F)F)O

Technology Process of 4,5,6-Trifluorobenzene-1,3-diol

There total 2 articles about 4,5,6-Trifluorobenzene-1,3-diol 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: 52.0%

3,4,5-trifluoro-2,6-dimethoxybenzoic acid (224434-09-7) → 4,5,6-trifluororesorcinol (224434-11-1)

Guidance literature:

With hydrogen bromide; for 12h; Heating;

DOI:10.1016/S0022-1139(98)00316-9

Reference yield:

Pentafluorobenzoic acid (602-94-8) → 4,5,6-trifluororesorcinol (224434-11-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: Mg / bis-(2-methoxy-ethyl) ether / 4 h / 60 - 80 °C

1.2: 57 percent / bis-(2-methoxy-ethyl) ether / 4 h / 130 °C

2.1: 52 percent / HBr / 12 h / Heating

With hydrogen bromide; magnesium; In diethylene glycol dimethyl ether; 1.1: Metallation / 1.2: Substitution / 2.1: Decarboxylation;

DOI:10.1016/S0022-1139(98)00316-9

upstream raw materials:

3,4,5-trifluoro-2,6-dimethoxybenzoic acid

Pentafluorobenzoic acid