2-Chloro-4,6-dinitrophenol - ≥97% , CAS No.946-31-6

CAS: 946-31-6 Cat. No.: C352397 Peso molecular: 218.55 Número EC: 213-419-0

GRADE & PURITY ≥97%

Synonyms

WLN: WNR BQ CG ENW | 4-06-00-01386 (Beilstein Handbook Reference) | MFCD00024234 | 2-Chloro-4,6-dinitrophenol, 97% | AKOS015912807 | 2,4-Dinitro-6-chloro phenol | 2-chloranyl-4,6-dinitro-phenol | SCHEMBL2165473 | W-109623 | 2-Chloro-4,6-dinitrophenol | 2-

Storage

Room temperature

Shipped In

Normal

Descripción general

Application：
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.

Specifications

Sinónimos

WLN: WNR BQ CG ENW | 4-06-00-01386 (Beilstein Handbook Reference) | MFCD00024234 | 2-Chloro-4, 6-dinitrophenol, 97% | AKOS015912807 | 2, 4-Dinitro-6-chloro phenol | 2-chloranyl-4, 6-dinitro-phenol | SCHEMBL2165473 | W-109623 | 2-Chloro-4, 6-dinitrophenol | 2-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488181889
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181889
• Sonrisas canónicas: C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)[N+](=O)[O-]
• IUPAC Name: 2-chloro-4,6-dinitrophenol
• InChIKey: PCBCIXWBAPIVDV-UHFFFAOYSA-N
• INCHI: 1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
• Isómeros SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)[N+](=O)[O-]
• Número ONU: 3335
• Grupo de embalaje: III
• Peso molecular: 218.55
• Reaxy-Rn: 1980567
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1980567&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitrophenols
• Alternative Parents: Nitrobenzenes O-chlorophenols Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrophenol - Nitrobenzene - Nitroaromatic compound - 2-halophenol - 2-chlorophenol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 110-114 °C (lit.)
• Peso molecular: 218.550 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 217.973 Da
• Monoisotopic Mass: 217.973 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Jiayue Dong, Peizeng Yang, Jing Chen, Yuefei Ji, Junhe Lu.  (2022)  Nitrophenolic byproducts formation during sulfate radical oxidation and their fate in simulated drinking water treatment processes.  WATER RESEARCH,      [PMID:36088770] [10.1016/j.watres.2022.119054]