3,4,6-Trichloro-2-nitrophenol - ≥95% , CAS No.82-62-2

CAS: 82-62-2 Cat. No.: T1072576 Peso molecular: 323.34 PubChem CID: 6718

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])O)Cl
• IUPAC Name: 3,4,6-trichloro-2-nitrophenol
• InChIKey: XWLBYVXDCGYXGY-UHFFFAOYSA-N
• INCHI: 1S/C6H2Cl3NO3/c7-2-1-3(8)6(11)5(4(2)9)10(12)13/h1,11H
• Isómeros SMILES: C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])O)Cl
• PubChem CID: 6718
• Peso molecular: 323.34

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: Nitrophenols
• Alternative Parents: Nitrobenzenes P-chlorophenols O-chlorophenols Nitroaromatic compounds M-chlorophenols 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: Nitrophenol - Nitrobenzene - Nitroaromatic compound - 4-halophenol - 3-halophenol - 2-halophenol - 4-chlorophenol - 3-chlorophenol - 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 - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Organopnictogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 242.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 240.91 Da
• Monoisotopic Mass: 240.91 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 210.000
• 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