Propane, 1,2-dichloro-1,1,2,3,3,3-hexafluoro- - ≥95% , CAS No.661-97-2

CAS: 661-97-2 Cat. No.: P1061431 EC Number: 211-551-3 PubChem CID: 61193

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(C(F)(F)F)(C(F)(F)Cl)(F)Cl
• IUPAC Name: 1,2-dichloro-1,1,2,3,3,3-hexafluoropropane
• InChIKey: JSEUKVSKOHVLOV-UHFFFAOYSA-N
• INCHI: 1S/C3Cl2F6/c4-1(6,2(5,7)8)3(9,10)11
• Isomeric SMILES: C(C(F)(F)F)(C(F)(F)Cl)(F)Cl
• Alternate CAS: 42560-98-5,661-97-2
• PubChem CID: 61193
• NSC Number: 76603

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Alkyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorofluorocarbons
• Alternative Parents: Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Chlorofluorocarbon - Hydrocarbon derivative - Organofluoride - Organochloride - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms.
• 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: 220.930 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 219.928 Da
• Monoisotopic Mass: 219.928 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 152.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1