2′,5′-Dichloroacetophenone - ≥98%(GC) , CAS No.2476-37-1

CAS: 2476-37-1 Cat. No.: D138552 Fórmula: Cl₂C₆H₃COCH₃ Peso molecular: 189.04 Beilstein Registry Number: 7(4)643 Número EC: 219-605-8

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 219-605-8 | Ethanone,5-dichlorophenyl)- | D2502 | PS-3393 | Z56963405 | 2 inverted exclamation mark ,5 inverted exclamation mark -Dichloroacetophenone | 2,5-Chloroacetophenone | 2,5-dichloracetophenon | 4-Hydroxy-2-ethyl-5-methyl-3(2H)-furanone | A

Storage

Room temperature

Shipped In

Normal

Descripción general

Product Describtion:

The standard molar enthalpy of formation of 2′,5′-dichloroacetophenone in the condensed phase was studied.

Product Application：
It was used in the synthesis of 5-chloro-2-(2-thienylthio)acetophenone.

Specifications

Sinónimos

EINECS 219-605-8 | Ethanone,5-dichlorophenyl)- | D2502 | PS-3393 | Z56963405 | 2 inverted exclamation mark ,5 inverted exclamation mark -Dichloroacetophenone | 2,5-Chloroacetophenone | 2,5-dichloracetophenon | 4-Hydroxy-2-ethyl-5-methyl-3(2H)-furanone | A

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488185135
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185135
• Sonrisas canónicas: CC(=O)C1=C(C=CC(=C1)Cl)Cl
• IUPAC Name: 1-(2,5-dichlorophenyl)ethanone
• InChIKey: CYNFEPKQDJHIMV-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
• Isómeros SMILES: CC(=O)C1=C(C=CC(=C1)Cl)Cl
• WGK Alemania: 3
• Peso molecular: 189.04
• Beilstein: 7(4)643
• Reaxy-Rn: 1865043
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1865043&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: Acetophenones Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - 1,4-dichlorobenzene - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Vinylogous halide - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organochloride - 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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.5610
• Punto de inflamación (°F): >235.4 °F
• Punto de inflamación (°C): >113 °C
• Punto de ebullición (°C): 118°
• Punto de fusión (°C): 14°C(lit.)
• Peso molecular: 189.040 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 187.98 Da
• Monoisotopic Mass: 187.98 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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