2-(4-Bromo-2-chlorophenyl)ethanamine , CAS No.874285-01-5

CAS: 874285-01-5 Cat. No.: B1250186 Formule: C₈H₉BrClN Poids moléculaire: 234.52

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Specifications

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Noms et identifiants

• Sourires canoniques: C1=CC(=C(C=C1Br)Cl)CCN
• IUPAC Name: 2-(4-bromo-2-chlorophenyl)ethanamine
• InChIKey: GYYRSYUPFKJPRT-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrClN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3-4,11H2
• Poids moléculaire: 234.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: 2-arylethylamines Chlorobenzenes Bromobenzenes Aralkylamines Aryl chlorides Aryl bromides Organochlorides Organobromides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - 2-arylethylamine - Bromobenzene - Chlorobenzene - Aralkylamine - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Organohalogen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organobromide - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 234.520 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 232.961 Da
• Monoisotopic Mass: 232.961 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 121.000
• 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