4-Bromo-2-ethenyl-1-fluorobenzene - ≥97%, Stabilized with TBC , CAS No.221030-92-8

CAS: 221030-92-8 Cat. No.: B1044577 Molecular Weight: 201.04 EC Number: 971-276-6 PubChem CID: 21933983

GRADE & PURITY ≥97%, Stabilized with TBC

Storage

Room temperature

Specifications

Specifications & Purity

≥97%, Stabilized with TBC

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C=CC1=C(C=CC(=C1)Br)F
• IUPAC Name: 4-bromo-2-ethenyl-1-fluorobenzene
• InChIKey: PUVIIPMVFZISRW-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrF/c1-2-6-5-7(9)3-4-8(6)10/h2-5H,1H2
• Isomeric SMILES: C=CC1=C(C=CC(=C1)Br)F
• PubChem CID: 21933983
• Molecular Weight: 201.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Halobenzene - Fluorobenzene - Bromobenzene - Aryl halide - Aryl fluoride - Aryl bromide - Hydrocarbon derivative - Organofluoride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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: 201.040 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 199.964 Da
• Monoisotopic Mass: 199.964 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 124.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1