4-Chloro-2-iodo-1-isopropylbenzene , CAS No.1369923-80-7

CAS: 1369923-80-7 Cat. No.: C964117 PubChem CID: 68402691

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=C(C=C(C=C1)Cl)I
• IUPAC Name: 4-chloro-2-iodo-1-propan-2-ylbenzene
• InChIKey: TZJNZKZMCLOBOP-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClI/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6H,1-2H3
• Isómeros SMILES: CC(C)C1=C(C=C(C=C1)Cl)I
• PubChem CID: 68402691

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Iodobenzenes Chlorobenzenes Vinyl iodides Vinyl chlorides Iodoalkenes Chloroalkenes Organoiodides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Iodobenzene - Halobenzene - Chlorobenzene - Iodoalkene - Chloroalkene - Haloalkene - Vinyl iodide - Vinyl halide - Vinyl chloride - Hydrocarbon derivative - Organoiodide - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene 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

Propiedades químicas y físicas

• Peso molecular: 280.530 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 279.952 Da
• Monoisotopic Mass: 279.952 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 125.000
• 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