(3',5'-Dichlorobiphenyl-3-yl)methanol - ≥95% , CAS No.208941-51-9

CAS: 208941-51-9 Cat. No.: D1248468 Peso molecular: 253.12

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=CC(=CC(=C1)C2=CC(=CC(=C2)Cl)Cl)CO
• IUPAC Name: [3-(3,5-dichlorophenyl)phenyl]methanol
• InChIKey: NDUNKFCLOGGUEY-UHFFFAOYSA-N
• INCHI: 1S/C13H10Cl2O/c14-12-5-11(6-13(15)7-12)10-3-1-2-9(4-10)8-16/h1-7,16H,8H2
• Peso molecular: 253.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Chlorinated biphenyls
          • Level6 Polychlorinated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Chlorinated biphenyls
• Direct Parent: Polychlorinated biphenyls
• Alternative Parents: Dichlorobenzenes Benzyl alcohols Aryl chlorides Primary alcohols Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - Benzyl alcohol - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Alcohol - Organohalogen compound - Organochloride - Organooxygen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
• 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: 253.120 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 252.011 Da
• Monoisotopic Mass: 252.011 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 212.000
• 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