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

CAS: 3978-67-4 Cat. No.: D1333883 분자식: C₆H₄Cl₂O₂ 분자량: 179 EC 번호: 690-118-4

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: 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
• 분자량: 179

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenols
      • Subclass Benzenediols
        • Level5 Catechols
          • Level6 Chlorocatechols
            • Level7 4-chlorocatechols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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