1,2-Dibromo-3,3,3-trifluoropropene , CAS No.431-22-1

CAS: 431-22-1 Cat. No.: D1332024 Molecular Weight: 253.84 PubChem CID: 5702847

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(=C(C(F)(F)F)Br)Br
• IUPAC Name: (Z)-1,2-dibromo-3,3,3-trifluoroprop-1-ene
• InChIKey: DCJYYAUJHDDEAA-UPHRSURJSA-N
• INCHI: 1S/C3HBr2F3/c4-1-2(5)3(6,7)8/h1H/b2-1-
• Isomeric SMILES: C(=C(/C(F)(F)F)\Br)\Br
• PubChem CID: 5702847
• Molecular Weight: 253.84

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Vinyl halides
• Subclass: Vinyl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinyl bromides
• Alternative Parents: Bromoalkenes Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Bromoalkene - Haloalkene - Vinyl bromide - Hydrocarbon derivative - Organofluoride - Organobromide - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as vinyl bromides. These are vinyl halides in which a bromine 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

• Molecular Weight: 253.840 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 253.838 Da
• Monoisotopic Mass: 251.84 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 104.000
• 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