3-Chloro-4,6-dinitrophenol

Base Information

• Chemical Name: 3-Chloro-4,6-dinitrophenol
• CAS No.: 54715-57-0
• Molecular Formula: C₆H₃ClN₂O₅
• Molecular Weight: 218.553
• DSSTox Substance ID: DTXSID50397811
• Wikidata: Q69758000
• Mol file: 54715-57-0.mol

Synonyms:5-chloro-2,4-dinitrophenol;3-Chloro-4,6-dinitrophenol;54715-57-0;5-Chlor-2,4-dinitrophenol;SCHEMBL8767757;DTXSID50397811;Phenol, 5-chloro-2,4-dinitro-;AKOS021983363

Chemical Property of 3-Chloro-4,6-dinitrophenol

Chemical Property:

• Vapor Pressure: 5.36E-05mmHg at 25°C
• Melting Point: 92°C
• Refractive Index: 1.6290 (estimate)
• Density: 1.7400
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 217.9730489
• Heavy Atom Count: 14
• Complexity: 250

Purity/Quality:

99% ^*data from raw suppliers

3-CHLORO-4,6-DINITROPHENOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1[N+](=O)[O-])Cl)O)[N+](=O)[O-]

Technology Process of 3-Chloro-4,6-dinitrophenol

There total 18 articles about 3-Chloro-4,6-dinitrophenol 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: 93.0%

1-chloro-2,4-dinitro-benzene (97-00-7) → 2,4-Dinitrophenol (51-28-5) + 5-chloro-2,4-dinitrophenol (54715-57-0)

Guidance literature:

With tert.-butylhydroperoxide; potassium tert-butylate; ammonia; In tetrahydrofuran; for 0.25h;

DOI:10.1021/jo00304a001

Reference yield: 83.0%

1-chloro-2,4-dinitro-benzene (97-00-7) → 5-chloro-2,4-dinitrophenol (54715-57-0)

Guidance literature:

With tert.-butylhydroperoxide; potassium tert-butylate; In ammonia; at -33 ℃;

DOI:10.1021/jo970726m

Reference yield:

2,4-dichloro-1,5-dinitrobenzene (3698-83-7) → 5-chloro-2,4-dinitrophenol (54715-57-0)

Guidance literature:

With sodium acetate; at 190 - 195 ℃;

upstream raw materials:

3-monochlorophenol

2,4-dichloro-1,5-dinitrobenzene

sodium acetate

5-chloro-2-nitrophenol

Downstream raw materials:

2-bromo-3-chloro-4,6-dinitro-phenol

3-chloro-2-iodo-4,6-dinitro-phenol

4.6-dinitro-3-oxy-phenylhydrazine

2,4-dichloro-1,5-dinitrobenzene

Refernces

• 1、 Makosza, Mieczyslaw,Sienkiewicz, Krzysztof. "Hydroxylation of Nitroarenes with Alkyl Hydroperoxide Anions via Vicarious Nucleophilic Substitution of Hydrogen". . p. 4979 - 4981. Retrieved 2007/10/02.