(S)-2-Amino-2-(3-bromo-5-fluorophenyl)ethan-1-OL - ≥98% , CAS No.1213947-40-0

CAS: 1213947-40-0 Cat. No.: S1268344 Peso molecular: 234.07

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C=C1F)Br)[C@@H](CO)N
• IUPAC Name: (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
• InChIKey: IFFYQONBWGTGIG-MRVPVSSYSA-N
• INCHI: 1S/C8H9BrFNO/c9-6-1-5(8(11)4-12)2-7(10)3-6/h1-3,8,12H,4,11H2/t8-/m1/s1
• Peso molecular: 234.07

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 1,2-aminoalcohols Primary alcohols Organofluorides Organobromides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Bromobenzene - Fluorobenzene - Aryl bromide - Aryl fluoride - Aryl halide - 1,2-aminoalcohol - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Primary aliphatic amine - Organooxygen compound - Primary alcohol - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Alcohol - 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: 234.070 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 232.985 Da
• Monoisotopic Mass: 232.985 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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: 1