Octachlorodibenzofuran - ≥95% , CAS No.39001-02-0

CAS: 39001-02-0 Cat. No.: O1058065 Molecular Weight: 443.75 EC Number: 694-806-5 PubChem CID: 38200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl
• IUPAC Name: 1,2,3,4,6,7,8,9-octachlorodibenzofuran
• InChIKey: RHIROFAGUQOFLU-UHFFFAOYSA-N
• INCHI: 1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15
• Isomeric SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl
• PubChem CID: 38200
• Molecular Weight: 443.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Dibenzofurans
        • Level5 Chlorinated dibenzofurans
          • Level6 Polychlorinated dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Dibenzofurans
• Intermediate Tree Nodes: Chlorinated dibenzofurans
• Direct Parent: Polychlorinated dibenzofurans
• Alternative Parents: Benzenoids Aryl chlorides Heteroaromatic compounds Furans Oxacyclic compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polychlorinated dibenzofuran - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polychlorinated dibenzofurans. These are organic compounds containing two or more chlorine atoms attached to a dibenzofuran moiety.
• External Descriptors: PCDFs

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

Chemical and Physical Properties

• Molecular Weight: 443.700 g/mol
• XLogP3: 8.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 443.74 Da
• Monoisotopic Mass: 439.746 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 375.000
• 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