Tebrofen - ≥95% , CAS No.27951-69-5

CAS: 27951-69-5 Cat. No.: T1064700 Peso molecular: 533.82 PubChem CID: 161587

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(=C1Br)O)Br)O)C2=CC(=C(C(=C2O)Br)O)Br
• IUPAC Name: 2,4-dibromo-6-(3,5-dibromo-2,4-dihydroxyphenyl)benzene-1,3-diol
• InChIKey: OCOSYMCDPNAWPA-UHFFFAOYSA-N
• INCHI: 1S/C12H6Br4O4/c13-5-1-3(9(17)7(15)11(5)19)4-2-6(14)12(20)8(16)10(4)18/h1-2,17-20H
• Isómeros SMILES: C1=C(C(=C(C(=C1Br)O)Br)O)C2=CC(=C(C(=C2O)Br)O)Br
• PubChem CID: 161587
• Peso molecular: 533.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenols
• Alternative Parents: Polybrominated biphenyls Resorcinols P-bromophenols O-bromophenols Bromobenzenes Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenol - Polybrominated biphenyl - Brominated biphenyl - Biphenyl - Resorcinol - 4-halophenol - 2-halophenol - 2-bromophenol - 4-bromophenol - Halobenzene - Bromobenzene - Phenol - Aryl halide - Aryl bromide - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.
• 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: 533.790 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 533.696 Da
• Monoisotopic Mass: 529.7 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 315.000
• 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