1,3,5-Tribromo-1,6-dichlorononafluorohexane , CAS No.81059-82-7

CAS: 81059-82-7 Cat. No.: T1333331 Molecular Weight: 553.69 PubChem CID: 2776848

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(C(C(C(F)(Cl)Br)(F)F)(F)Br)(C(C(F)(F)Cl)(F)Br)(F)F
• IUPAC Name: 1,3,5-tribromo-1,6-dichloro-1,2,2,3,4,4,5,6,6-nonafluorohexane
• InChIKey: QJQQQFAGKHFLNC-UHFFFAOYSA-N
• INCHI: 1S/C6Br3Cl2F9/c7-1(12,4(16,17)5(9,10)18)3(14,15)2(8,13)6(11,19)20
• Isomeric SMILES: C(C(C(C(F)(Cl)Br)(F)F)(F)Br)(C(C(F)(F)Cl)(F)Br)(F)F
• PubChem CID: 2776848
• Molecular Weight: 553.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organofluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organofluorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organofluorides
• Alternative Parents: Organochlorides Organobromides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organofluoride - Organochloride - Organobromide - Alkyl halide - Alkyl fluoride - Alkyl chloride - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organofluorides. These are compounds containing a chemical bond between a carbon atom and a fluorine atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 553.660 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 551.676 Da
• Monoisotopic Mass: 549.678 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 396.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1