Ethyl 3-(2,6-dichlorophenyl)-3-oxopropanoate - ≥97% , CAS No.72835-87-1

CAS: 72835-87-1 Cat. No.: E727616 Fórmula: C₁₁H₁₀Cl₂O₃ Peso molecular: 261.10

GRADE & PURITY ≥97%

Synonyms

2,6-dichlorobenzoyl ethyl acetate

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

2,6-dichlorobenzoyl ethyl acetate

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged,Desiccated

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)CC(=O)C1=C(C=CC=C1Cl)Cl

IUPAC Name

ethyl 3-(2,6-dichlorophenyl)-3-oxopropanoate

InChIKey

GJUHMKHPXHMWQI-UHFFFAOYSA-N

INCHI

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

SMILES isoméricas

CCOC(=O)CC(=O)C1=C(C=CC=C1Cl)Cl

Peso molecular

261.10

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: Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Beta-keto acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Vinylogous halides 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 - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - 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: 261.100 g/mol
• XLogP3: 3.200
• 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