2-Bromo-5-(trifluoromethyl)aniline - ≥97% , CAS No.454-79-5

CAS: 454-79-5 Cat. No.: B122483 Peso molecular: 240.02 Beilstein Registry Number: 2094535 Número EC: 207-227-6

GRADE & PURITY ≥97%

Synonyms

5-TRIFLUOROMETHYL-2-BROMOANILINE | 2-Bromo-5-(trifluoromethyl)aniline, 97% | 3-Amino-4-bromobenzotrifluoride | 2-Bromo-5-(trifluoromethyl)aniline | 2-Bromo-5-trifluoromethylphenylamine | AC-2798 | MFCD00007637 | EN300-86068 | NSC88276 | NSC-88276 | 2-brom

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

2-Bromo-5-(trifluoromethyl)aniline was used in the synthesis and biochemical evaluation of series of inhibitors of hepatitis C virus (HCV) NS3 protease.

Specifications

Sinónimos

5-TRIFLUOROMETHYL-2-BROMOANILINE | 2-Bromo-5-(trifluoromethyl)aniline, 97% | 3-Amino-4-bromobenzotrifluoride | 2-Bromo-5-(trifluoromethyl)aniline | 2-Bromo-5-trifluoromethylphenylamine | AC-2798 | MFCD00007637 | EN300-86068 | NSC88276 | NSC-88276 | 2-brom

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1C(F)(F)F)N)Br
• IUPAC Name: 2-bromo-5-(trifluoromethyl)aniline
• InChIKey: PZDVFXUBTKPFSG-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
• Isómeros SMILES: C1=CC(=C(C=C1C(F)(F)F)N)Br
• WGK Alemania: 3
• Peso molecular: 240.02
• Beilstein: 2094535
• Reaxy-Rn: 2094535
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2094535&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: 2-bromoanilines Bromobenzenes Aryl bromides Primary amines Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - 2-bromoaniline - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Amine - Primary amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Solubilidad: Not miscible or difficult to mix in water.
• Sensibilidad: Air Sensitive
• Índice de refracción: 1.522
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): >110℃(230°F)
• Punto de ebullición (°C): 96°C/12mmHg
• Peso molecular: 240.020 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 238.956 Da
• Monoisotopic Mass: 238.956 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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