(S)-1-(2-Bromo-4-fluorophenyl)ethanamine hydrochloride - ≥97% , CAS No.1624261-91-1

CAS: 1624261-91-1 Cat. No.: S1318288 Peso molecular: 254.53 PubChem CID: 73424695

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C1=C(C=C(C=C1)F)Br)N.Cl
• IUPAC Name: (1S)-1-(2-bromo-4-fluorophenyl)ethanamine;hydrochloride
• InChIKey: MMBXNJVKDHDORR-JEDNCBNOSA-N
• INCHI: 1S/C8H9BrFN.ClH/c1-5(11)7-3-2-6(10)4-8(7)9;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
• Isómeros SMILES: C[C@@H](C1=C(C=C(C=C1)F)Br)N.Cl
• PubChem CID: 73424695
• Peso molecular: 254.53

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Bromobenzenes Aralkylamines Aryl fluorides Aryl bromides Organofluorides Organobromides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Bromobenzene - Fluorobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Amine - Organofluoride - Organobromide - Organohalogen compound - Primary aliphatic amine - Organonitrogen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 254.530 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 252.967 Da
• Monoisotopic Mass: 252.967 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 131.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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