3,4-Dichlorocatechol , CAS No.3978-67-4

CAS: 3978-67-4 Cat. No.: D1333883 Summenformel: C₆H₄Cl₂O₂ Molekulargewicht: 179 EG-Nummer: 690-118-4

Storage

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Specifications

Storage

Room temperature

Verschickt in

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Aktionsart

INHIBITOR

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C(=C1O)O)Cl)Cl
• IUPAC Name: 3,4-dichlorobenzene-1,2-diol
• InChIKey: HFSXRRTUWAPWSJ-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl2O2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,9-10H
• Molekulargewicht: 179

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenols
      • Subclass Benzenediols
        • Ebene5 Catechols
          • Ebene6 Chlorocatechols
            • Ebene7 4-chlorocatechols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Catechols - Chlorocatechols
• Direct Parent: 4-chlorocatechols
• Alternative Parents: 3-chlorocatechols P-chlorophenols O-chlorophenols M-chlorophenols Dichlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-chlorocatechol - 4-chlorocatechol - 4-chlorophenol - 1,2-dichlorobenzene - 2-chlorophenol - 3-chlorophenol - 2-halophenol - 3-halophenol - 4-halophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 4-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C4 of the benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 179.000 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.959 Da
• Monoisotopic Mass: 177.959 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 120.000
• 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