(E)-2-(3-Chloroprop-1-en-1-yl)-1,4-difluorobenzene , CAS No.149946-42-9

CAS: 149946-42-9 Cat. No.: E1332258 Molecular Weight: 188.61 EC Number: 111-631-7 PubChem CID: 11608064

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)C=CCCl)F
• IUPAC Name: 2-[(E)-3-chloroprop-1-enyl]-1,4-difluorobenzene
• InChIKey: BQORONBSXKWTEZ-OWOJBTEDSA-N
• INCHI: 1S/C9H7ClF2/c10-5-1-2-7-6-8(11)3-4-9(7)12/h1-4,6H,5H2/b2-1+
• Isomeric SMILES: C1=CC(=C(C=C1F)/C=C/CCl)F
• PubChem CID: 11608064
• Molecular Weight: 188.61

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 Aryl fluorides Organofluorides Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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: 188.600 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 188.02 Da
• Monoisotopic Mass: 188.02 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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