2,4-Dichlorobenzene-1,3,5-triol - ≥97% , CAS No.101328-98-7

CAS: 101328-98-7 Cat. No.: D992607 Peso molecular: 195 PubChem CID: 21504026

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C(=C(C(=C1O)Cl)O)Cl)O
• IUPAC Name: 2,4-dichlorobenzene-1,3,5-triol
• InChIKey: OXFSQPNNFYAWJI-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl2O3/c7-4-2(9)1-3(10)5(8)6(4)11/h1,9-11H
• Isómeros SMILES: C1=C(C(=C(C(=C1O)Cl)O)Cl)O
• PubChem CID: 21504026
• Peso molecular: 195

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Benzenetriols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Benzenetriols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phloroglucinols and derivatives
• Alternative Parents: P-chlorophenols O-chlorophenols Dichlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Polyols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phloroglucinol derivative - 4-chlorophenol - 1,3-dichlorobenzene - 2-chlorophenol - 2-halophenol - 4-halophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Polyol - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phloroglucinols and derivatives. These are compounds containing a phloroglucinol (benzene-1,3,5-triol) moiety, which consists of a benzene ring bearing one hydroxyl group at positions 1,3, and 5.
• 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: 195.000 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 193.954 Da
• Monoisotopic Mass: 193.954 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 130.000
• 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