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

CAS: 2476-37-1 Cat. No.: D138552 Summenformel: Cl₂C₆H₃COCH₃ Molekulargewicht: 189.04 Beilstein Registry Number: 7(4)643 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 488185135
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185135
• Kanonisches Lächeln: 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
• Isomere SMILES: CC(=O)C1=C(C=CC(=C1)Cl)Cl
• WGK Deutschland: 3
• Molekulargewicht: 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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.5610
• Flammpunkt (°F): >235.4 °F
• Flammpunkt (°C): >113 °C
• Siedepunkt (°C): 118°
• Schmelzpunkt (°C): 14°C(lit.)
• Molekulargewicht: 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