Ethyl 4-(2,6-dichlorophenyl)-3-oxobutanoate , CAS No.221121-45-5

CAS: 221121-45-5 Cat. No.: E1247770 Fórmula: C₁₂H₁₂Cl₂O₃ Peso molecular: 275.13 PubChem CID: 10540325

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)CC(=O)CC1=C(C=CC=C1Cl)Cl

IUPAC Name

ethyl 4-(2,6-dichlorophenyl)-3-oxobutanoate

InChIKey

AVYVYBSVLSCWTE-UHFFFAOYSA-N

INCHI

1S/C12H12Cl2O3/c1-2-17-12(16)7-8(15)6-9-10(13)4-3-5-11(9)14/h3-5H,2,6-7H2,1H3

SMILES isoméricas

CCOC(=O)CC(=O)CC1=C(C=CC=C1Cl)Cl

PubChem CID

10540325

Peso molecular

275.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Fatty acid esters Beta-keto acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Beta-keto acid - Fatty acid ester - Aryl chloride - Aryl halide - Fatty acyl - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 275.120 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 274.016 Da
• Monoisotopic Mass: 274.016 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 271.000
• 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