3-Bromo-2，6-dichlorophenol - ≥97% , CAS No.116668-74-7

CAS: 116668-74-7 Cat. No.: B728169 Fórmula: C₆H₃BrCl₂O Peso molecular: 241.9 PubChem CID: 14963586

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: C1=CC(=C(C(=C1Cl)O)Cl)Br
• IUPAC Name: 3-bromo-2,6-dichlorophenol
• InChIKey: CQLODYNDWGJUOO-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrCl2O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
• SMILES isoméricas: C1=CC(=C(C(=C1Cl)O)Cl)Br
• PubChem CID: 14963586
• Peso molecular: 241.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: O-chlorophenols M-bromophenols Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides Aryl bromides Organooxygen compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - 3-halophenol - 2-halophenol - 3-bromophenol - 2-chlorophenol - Bromobenzene - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Aryl chloride - Aryl bromide - Aryl halide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organobromide - Organochloride - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Propriedades químicas e físicas

• Peso molecular: 241.890 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 239.874 Da
• Monoisotopic Mass: 239.874 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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