1,1,1,2,4,4,4-Heptafluoro-2-butene , CAS No.760-42-9

CAS: 760-42-9 Cat. No.: H1012075 Molecular Weight: 182.04 EC Number: 800-391-5 PubChem CID: 5708514

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(=C(C(F)(F)F)F)C(F)(F)F
• IUPAC Name: (Z)-1,1,1,2,4,4,4-heptafluorobut-2-ene
• InChIKey: YIFLMZOLKQBEBO-UPHRSURJSA-N
• INCHI: 1S/C4HF7/c5-2(4(9,10)11)1-3(6,7)8/h1H/b2-1-
• Isomeric SMILES: C(=C(/C(F)(F)F)\F)\C(F)(F)F
• PubChem CID: 5708514
• Molecular Weight: 182.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Vinyl halides
      • Subclass Vinyl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Vinyl halides
• Subclass: Vinyl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinyl fluorides
• Alternative Parents: Fluoroalkenes Organofluorides Hydrofluorocarbons Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fluoroalkene - Haloalkene - Vinyl fluoride - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon 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

• Boil Point(°C): 8
• Molecular Weight: 182.040 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 181.997 Da
• Monoisotopic Mass: 181.997 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1