2-Chloro-4,6-dinitrophenol

Base Information

• Chemical Name: 2-Chloro-4,6-dinitrophenol
• CAS No.: 946-31-6
• Molecular Formula: C6H3ClN2O5
• Molecular Weight: 218.553
• Hs Code.: 2908999090
• European Community (EC) Number: 213-419-0
• NSC Number: 38993,6072,3
• DSSTox Substance ID: DTXSID10241548
• Nikkaji Number: J50.121B
• Wikidata: Q83125056
• ChEMBL ID: CHEMBL3347428
• Mol file: 946-31-6.mol

Synonyms:2-Chloro-4,6-dinitrophenol;946-31-6;6-CHLORO-2,4-DINITROPHENOL;Phenol, 2-chloro-4,6-dinitro-;USAF DO-60;2,4-Dinitro-6-chlorophenol;NSC 3;NSC 6072;EINECS 213-419-0;NSC 38993;BRN 1980567;AI3-14998;WLN: WNR BQ CG ENW;4-06-00-01386 (Beilstein Handbook Reference);2,4-Dinitro-6-chloro phenol;NSC3;NSC-3;2-chloro-4,6-dinitro-phenol;SCHEMBL2165473;CHEMBL3347428;2-chloranyl-4,6-dinitro-phenol;DTXSID10241548;NSC6072;NSC-6072;NSC38993;2-Chloro-4,6-dinitrophenol, 97%;BBL025947;MFCD00024234;NSC-38993;STL220578;AKOS015891289;AKOS015912807;AS-14470;LS-104234;CS-0318993;FT-0633175;A845029;W-109623

Chemical Property of 2-Chloro-4,6-dinitrophenol

Chemical Property:

• Vapor Pressure: 0.000977mmHg at 25°C
• Melting Point: 110-114 °C(lit.)
• Refractive Index: 1.669
• Boiling Point: 293.5 °C at 760 mmHg
• Flash Point: 131.3 °C
• PSA: 111.87000
• Density: 1.769 g/cm³
• LogP: 2.90840
• XLogP3: 1.7
• 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:

98%,99%, ^*data from raw suppliers

2-Chloro-4- ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)[N+](=O)[O-]
• Uses: 2-Chloro-4,6-dinitrophenol was used in identification of components in chemical waste water and in effluents from biological wastewater treatment plant using electrospray ionization and tandem mass spectrometry.

Technology Process of 2-Chloro-4,6-dinitrophenol

There total 47 articles about 2-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: 53.0%

2-Chlorobenzeneboronic acid (3900-89-8) → 2-chloro-4,6-dinitro-phenol (946-31-6)

Guidance literature:

With dipotassium peroxodisulfate; copper(II) nitrate trihydrate; In acetonitrile; at 70 ℃; for 20h; Inert atmosphere; Irradiation; Green chemistry;

DOI:10.1055/s-0037-1610038

Reference yield: 52.0%

chlorobenzene (108-90-7) → 2-chloro-4,6-dinitro-phenol (946-31-6)

Guidance literature:

With oxygen; nitric acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In water; at 30 ℃; for 24h; Irradiation; Large scale;

DOI:10.1021/acs.joc.7b02333

Reference yield: 33.0%

2,4,6-trinitrochlorobenzene (88-88-0) → 2-chloro-4,6-dinitro-phenol (946-31-6)

Guidance literature:

With 3-nitro-1,2,4-triazol-5-one; In N,N-dimethyl-formamide; at 90 ℃; for 16h;

upstream raw materials:

2,6-dichloro-4-nitrophenol

2,4-Dinitrophenol

2-monochlorophenol

1-chloro-3-nitrosobenzene

Downstream raw materials:

2-amino-6-chloro-4-nitrophenol

N_.N-Dimethylthiocarbamidsaeure-S-(2-chlor-4.6-dinitro-phenylester)

1,3-Dinitro-phenoxazin

(2-chloro-4,6-dinitro-phenyl)-phenyl-amine

Refernces

• 1、 Zhang, Qi,Raveendra Babu, Kaki,Huang, Zhouliang,Song, Jinna,Bi, Xihe. "Visible-Light-Induced Radical Polynitration of Arylboronic Acids: Synthesis of Polynitrophenols". supporting information. p. 2891 - 2896. Retrieved 2018/06/20.
• 2、 Coburn, Michael D.,Lee, Kien-Yin. "Picryl Derivatives of 5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one". . p. 575 - 577. Retrieved 2007/10/02.