(S)-2-amino-2-(4-chlorophenyl)ethanol hydrochloride - ≥97% , CAS No.1147883-41-7

CAS: 1147883-41-7 Cat. No.: S1320968 Peso molecular: 208.08 Número EC: 822-004-9 PubChem CID: 68729838

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: C1=CC(=CC=C1C(CO)N)Cl.Cl
• IUPAC Name: (2S)-2-amino-2-(4-chlorophenyl)ethanol;hydrochloride
• InChIKey: JYSCNYFGCTZKFU-DDWIOCJRSA-N
• INCHI: 1S/C8H10ClNO.ClH/c9-7-3-1-6(2-4-7)8(10)5-11;/h1-4,8,11H,5,10H2;1H/t8-;/m1./s1
• Isómeros SMILES: C1=CC(=CC=C1[C@@H](CO)N)Cl.Cl
• PubChem CID: 68729838
• Peso molecular: 208.08

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: Chlorobenzenes
• Alternative Parents: Vinyl chlorides Chloroalkenes Organopnictogen compounds Organochlorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene 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: 208.080 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 207.022 Da
• Monoisotopic Mass: 207.022 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 113.000
• 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

XLogP3