Ethyl 3-(3,5-dichlorophenyl)-3-oxopropanoate - ≥95% , CAS No.172168-01-3

CAS: 172168-01-3 Cat. No.: E700300 Summenformel: C₁₁H₁₀Cl₂O₃ Molekulargewicht: 261.10

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)CC(=O)C1=CC(=CC(=C1)Cl)Cl

IUPAC Name

ethyl 3-(3,5-dichlorophenyl)-3-oxopropanoate

InChIKey

XYMHCPKOFUYEPU-UHFFFAOYSA-N

INCHI

1S/C11H10Cl2O3/c1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7/h3-5H,2,6H2,1H3

Isomere SMILES

CCOC(=O)CC(=O)C1=CC(=CC(=C1)Cl)Cl

Molekulargewicht

261.10

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: Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Beta-keto acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - 1,3-dichlorobenzene - Aryl alkyl ketone - Beta-keto acid - Chlorobenzene - Fatty acid ester - Halobenzene - Keto acid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - 1,3-dicarbonyl compound - Benzenoid - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 261.100 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 260.001 Da
• Monoisotopic Mass: 260.001 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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