3′-Bromo-2,2,2-trifluoroacetophenone - ≥97% , CAS No.655-26-5

CAS: 655-26-5 Cat. No.: B464255 Fórmula: C₈H₄BrF₃O Peso molecular: 253.02 Número EC: 625-399-4

GRADE & PURITY ≥97%

Synonyms

MFCD00511232 | 3'-Bromo-2,2,2-trifluoroacetophenone | 3'-Bromo-2,2,2-trifluoroacetophenone, 97% | DTXSID90562586 | AKOS005259569 | PS-7450 | SY026445 | 3 inverted exclamation mark -Bromo-2,2,2-trifluoroacetophenone | 1-(3-bromo-phenyl)-2,2,2-trifluoro-eth

Storage

Room temperature

Specifications

Sinónimos

MFCD00511232 | 3'-Bromo-2,2,2-trifluoroacetophenone | 3'-Bromo-2,2,2-trifluoroacetophenone, 97% | DTXSID90562586 | AKOS005259569 | PS-7450 | SY026445 | 3 inverted exclamation mark -Bromo-2,2,2-trifluoroacetophenone | 1-(3-bromo-phenyl)-2,2,2-trifluoro-eth

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

488198709

Sonrisas canónicas

C1=CC(=CC(=C1)Br)C(=O)C(F)(F)F

IUPAC Name

1-(3-bromophenyl)-2,2,2-trifluoroethanone

InChIKey

JOKNUXPHMQZTQB-UHFFFAOYSA-N

INCHI

1S/C8H4BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H

Isómeros SMILES

C1=CC(=CC(=C1)Br)C(=O)C(F)(F)F

Peso molecular

253.02

Reaxy-Rn

2329910

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2329910&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: Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Alpha-haloketones Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organohalogen compound - Organobromide - Organofluoride - Alkyl fluoride - 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

• Índice de refracción: n20/D 1.504
• Punto de ebullición (°C): 78 °C 在 2000帕
• Peso molecular: 253.020 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 251.94 Da
• Monoisotopic Mass: 251.94 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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