5-Chlorobenzene-1,2,4-triol

Base Information

• Chemical Name: 5-Chlorobenzene-1,2,4-triol
• CAS No.: 119290-91-4
• Molecular Formula: C6H5 Cl O3
• Molecular Weight: 160.557
• DSSTox Substance ID: DTXSID30152384
• Nikkaji Number: J725.522E
• Wikidata: Q83018995
• Metabolomics Workbench ID: 68379
• Mol file: 119290-91-4.mol

Synonyms:5-chlorohydroxyquinol;5-CHQ cpd

Chemical Property of 5-Chlorobenzene-1,2,4-triol

Chemical Property:

• Vapor Pressure: 4.96E-05mmHg at 25°C
• Melting Point: 117 °C
• Boiling Point: 338.6°Cat760mmHg
• PKA: 9.01±0.23(Predicted)
• Flash Point: 158.6°C
• PSA: 60.69000
• Density: 1.66g/cm³
• LogP: 1.45680
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 159.9927217
• Heavy Atom Count: 10
• Complexity: 120

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1O)Cl)O)O

Technology Process of 5-Chlorobenzene-1,2,4-triol

There total 2 articles about 5-Chlorobenzene-1,2,4-triol 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: 65.0%

1,2,4-Trihydroxybenzene (533-73-3) → 5-chloro-2-hydroxy-p-hydroquinone (119290-91-4)

Guidance literature:

With sulfuryl dichloride; In diethyl ether; at 0 ℃; for 27h; Heating;

DOI:10.1021/jo990912n

Reference yield:

2-chloro-5-hydroxy-1,4-benzoquinone (89284-69-5) → 5-chloro-2-hydroxy-p-hydroquinone (119290-91-4)

Guidance literature:

With NADH;

DOI:10.1074/jbc.M109.056135

Reference yield:

5-chloro-2-hydroxy-p-hydroquinone (119290-91-4) → (E)-3-Chloro-4-oxo-hex-2-enedioic acid

Guidance literature:

With peracetic acid; iron(III) acetate; In acetic acid; at 20 ℃; for 1h;

DOI:10.1021/jo990912n

upstream raw materials:

1,2,4-Trihydroxybenzene

2-chloro-5-hydroxy-1,4-benzoquinone