2-(2,2-Difluorovinyl)bicyclo[2.2.1]heptane - ≥95% , CAS No.123455-94-7

CAS: 123455-94-7 Cat. No.: D180482 Molecular Weight: 158.2

GRADE & PURITY ≥95%

Synonyms

2-(2,2-Difluorovinyl)bicyclo[2.2.1]heptane|123455-94-7|2-(2,2-difluoroethenyl)bicyclo[2.2.1]heptane|Bicyclo[2.2.1]heptane, 2-(2,2-difluoroethenyl)-|DTXSID40469899|KLUUNJKFMSNFBP-UHFFFAOYSA-N|AKOS015919618|SB00008|AS-48245|F20607

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(2, 2-Difluorovinyl)bicyclo[2.2.1]heptane | 123455-94-7 | 2-(2, 2-difluoroethenyl)bicyclo[2.2.1]heptane | Bicyclo[2.2.1]heptane, 2-(2, 2-difluoroethenyl)- | DTXSID40469899 | KLUUNJKFMSNFBP-UHFFFAOYSA-N | AKOS015919618 | SB00008 | AS-48245 | F20607

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2CC1CC2C=C(F)F
• IUPAC Name: 2-(2,2-difluoroethenyl)bicyclo[2.2.1]heptane
• InChIKey: KLUUNJKFMSNFBP-UHFFFAOYSA-N
• INCHI: 1S/C9H12F2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h5-8H,1-4H2
• Isomeric SMILES: C1CC2CC1CC2C=C(F)F
• Molecular Weight: 158.2
• Reaxy-Rn: 4382582
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4382582&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Ketene acetals Vinyl fluorides Fluoroalkenes Organofluorides Hydrofluorocarbons Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Ketene acetal or derivatives - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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: 158.190 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 158.091 Da
• Monoisotopic Mass: 158.091 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 182.000
• 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