(S)-2,2,2-Trifluoro-1-(4-chloro-phenyl)-ethylamine hydrochloride , CAS No.336105-42-1

CAS: 336105-42-1 Cat. No.: I169673 Peso molecular: 246.06 Número EC: 808-741-9 PubChem CID: 42614356

Synonyms

MFCD07776628 | (S)-1-(4-Chlorophenyl)-2,2,2-trifluoroethanaminehydrochloride | (S)-2,2,2-Trifluoro-1-(4-chloro-phenyl)-ethylamine hydrochloride, AldrichCPR | 1-(4-Chlorophenyl)-2,2,2-trifluoroethan-1-aminato--hydrogen chlorido (1/1) | AKOS015925692 | RZJU

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD07776628 | (S)-1-(4-Chlorophenyl)-2, 2, 2-trifluoroethanaminehydrochloride | (S)-2, 2, 2-Trifluoro-1-(4-chloro-phenyl)-ethylamine hydrochloride, AldrichCPR | 1-(4-Chlorophenyl)-2, 2, 2-trifluoroethan-1-aminato--hydrogen chlorido (1/1) | AKOS015925692 | RZJU

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(C(F)(F)F)N)Cl.Cl
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
• InChIKey: RZJUXIWKZNYCAS-FJXQXJEOSA-N
• INCHI: 1S/C8H7ClF3N.ClH/c9-6-3-1-5(2-4-6)7(13)8(10,11)12;/h1-4,7H,13H2;1H/t7-;/m0./s1
• Isómeros SMILES: C1=CC(=CC=C1[C@@H](C(F)(F)F)N)Cl.Cl
• PubChem CID: 42614356
• Peso molecular: 246.06

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: Aralkylamines Aryl chlorides Organofluorides Organochlorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - Alkyl fluoride - Primary amine - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Primary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - Amine - Alkyl halide - 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: 246.050 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 244.999 Da
• Monoisotopic Mass: 244.999 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 163.000
• 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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