2-Chloro-5'-fluoroacetophenone - ≥95% , CAS No.53688-18-9

CAS: 53688-18-9 Cat. No.: C185069 Fórmula: C₈H₆ClFO Peso molecular: 172.6

GRADE & PURITY ≥95%

Synonyms

s10901 | AKOS010996523 | SCHEMBL4368509 | MFCD09992878 | AM62021 | 2-Chloro-1-(3-fluorophenyl)ethanone | 2-chloro-1-(3-fluoro-phenyl)-ethanone | 2-CHLORO-1-(3-FLUOROPHENYL)ETHAN-1-ONE | 2-Chloro-5'-fluoroacetophenone | FT-0659517 | Ethanone, 2-chloro-1-(3

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

s10901 | AKOS010996523 | SCHEMBL4368509 | MFCD09992878 | AM62021 | 2-Chloro-1-(3-fluorophenyl)ethanone | 2-chloro-1-(3-fluoro-phenyl)-ethanone | 2-CHLORO-1-(3-FLUOROPHENYL)ETHAN-1-ONE | 2-Chloro-5'-fluoroacetophenone | FT-0659517 | Ethanone, 2-chloro-1-(3

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1=CC(=CC(=C1)F)C(=O)CCl
• IUPAC Name: 2-chloro-1-(3-fluorophenyl)ethanone
• InChIKey: XGRNMEBMWPBPRT-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
• SMILES isoméricas: C1=CC(=CC(=C1)F)C(=O)CCl
• Peso molecular: 172.6
• Reaxy-Rn: 5407018
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5407018&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Alpha-chloroketones Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-chloroketone - Alpha-haloketone - Organohalogen compound - Organic oxide - Alkyl halide - Organochloride - Organofluoride - Alkyl chloride - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 172.580 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 172.009 Da
• Monoisotopic Mass: 172.009 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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