1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromo-ethanone - ≥95% , CAS No.97760-87-7

CAS: 97760-87-7 Cat. No.: A346848 Peso molecular: 316.5

GRADE & PURITY ≥95%

Synonyms

1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromo-ethanone | SCHEMBL5167276 | DTXSID00538090 | 1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone | F85793 | 1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethan-1-one | AKOS030254651

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromo-ethanone is a mabuterol intermediate.

Specifications

Sinónimos

1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromo-ethanone | SCHEMBL5167276 | DTXSID00538090 | 1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone | F85793 | 1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethan-1-one | AKOS030254651

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1C(F)(F)F)N)Cl)C(=O)CBr
• IUPAC Name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
• InChIKey: DELZHBDHJNWKKY-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrClF3NO/c10-3-7(16)4-1-5(9(12,13)14)8(15)6(11)2-4/h1-2H,3,15H2
• Isómeros SMILES: C1=C(C=C(C(=C1C(F)(F)F)N)Cl)C(=O)CBr
• Peso molecular: 316.5
• Reaxy-Rn: 6215871
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6215871&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Trifluoromethylbenzenes Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Chlorobenzenes Aryl chlorides Alpha-haloketones Primary amines Organofluorides Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Trifluoromethylbenzene - Benzoyl - Aryl alkyl ketone - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Organofluoride - Organochloride - Organobromide - Organohalogen compound - Organic oxide - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Alkyl bromide - Organonitrogen compound - Primary amine - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 316.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 314.927 Da
• Monoisotopic Mass: 314.927 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 274.000
• 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