2’-Chloro-4’，5’-difluoroacetophenone - ≥95% , CAS No.121872-94-4

CAS: 121872-94-4 Cat. No.: C133215 Formula: C₈H₅ClF₂O Peso molecolare: 190.58 Numero EC: 631-403-5

GRADE & PURITY ≥95%

Synonyms

BNODNMUCMFITCS-UHFFFAOYSA-N | 1-[2-chloranyl-4,5-bis(fluoranyl)phenyl]ethanone | FS-3966 | EN300-2006495 | 1-(2-chloro-4,5-difluorophenyl)ethan-1-one | Ethanone, 1-(2-chloro-4,5-difluorophenyl)- | A804798 | DTXSID10371399 | 1-(2-chloro-4,5-difluorophenyl)

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

BNODNMUCMFITCS-UHFFFAOYSA-N | 1-[2-chloranyl-4,5-bis(fluoranyl)phenyl]ethanone | FS-3966 | EN300-2006495 | 1-(2-chloro-4,5-difluorophenyl)ethan-1-one | Ethanone, 1-(2-chloro-4,5-difluorophenyl)- | A804798 | DTXSID10371399 | 1-(2-chloro-4,5-difluorophenyl)

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

488192811

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192811

Sorrisi canonici

CC(=O)C1=CC(=C(C=C1Cl)F)F

IUPAC Name

1-(2-chloro-4,5-difluorophenyl)ethanone

InChIKey

BNODNMUCMFITCS-UHFFFAOYSA-N

INCHI

1S/C8H5ClF2O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3

Isomeri SMILES

CC(=O)C1=CC(=C(C=C1Cl)F)F

Peso molecolare

190.58

Reaxy-Rn

7527546

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7527546&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: Acetophenones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - Aryl alkyl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Hydrocarbon derivative - Organic oxide - Organofluoride - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 190.570 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190 Da
• Monoisotopic Mass: 190 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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