(4-clorobenzoil)acetato de etilo - ≥98% , CAS No.2881-63-2

CAS: 2881-63-2 Cat. No.: E135757 Peso molecular: 226.66 Número EC: 673-425-8

GRADE & PURITY ≥98%

Synonyms

NSC 406743 | EN300-68992 | STL185216 | Ethyl 3-(4-chlorophenyl)-3-hydroxy-2-propenoate | MFCD00018713 | DS-10979 | E1059 | 4-chlorobenzoylacetic acid ethyl ester | M6EC2D6ZXZ | 3-Oxo-3-(4-chlorophenyl)propionic Acid Ethyl Ester | Benzenepropanoic acid, 4-

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Descripción general

El (4-clorobenzoil)acetato de etilo puede utilizarse para sintetizar 2-(carboetoxi)-3-(4′-cloro)fenilquinoxalina 1,4-dióxido. Reactante implicado en: - Reacciones de condensación-ciclización en tándem - Cetonización-olefinación estereoselectiva de indoles - Síntesis de agentes antiplasmódicos - Preparación de inhibidores de SIRT 1/2 para su uso como agentes antitumorales - Síntesis de antagonistas de los receptores de mineralocorticoides - Reacciones intramoleculares de adición de Michael

Specifications

Sinónimos

NSC 406743 | EN300-68992 | STL185216 | Ethyl 3-(4-chlorophenyl)-3-hydroxy-2-propenoate | MFCD00018713 | DS-10979 | E1059 | 4-chlorobenzoylacetic acid ethyl ester | M6EC2D6ZXZ | 3-Oxo-3-(4-chlorophenyl)propionic Acid Ethyl Ester | Benzenepropanoic acid, 4-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504756481
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756481
• Sonrisas canónicas: CCOC(=O)CC(=O)C1=CC=C(C=C1)Cl
• IUPAC Name: ethyl 3-(4-chlorophenyl)-3-oxopropanoate
• InChIKey: DGCZHKABHPDNCC-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
• Isómeros SMILES: CCOC(=O)CC(=O)C1=CC=C(C=C1)Cl
• Peso molecular: 226.66
• Reaxy-Rn: 978676
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=978676&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: Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Chlorobenzenes 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 - 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 - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organohalogen compound - 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Acetone
• Índice de refracción: 1.55
• Punto de inflamación (°C): 128 °C
• Punto de ebullición (°C): 268-269 °C
• Punto de fusión (°C): 34 °C
• Peso molecular: 226.650 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 226.04 Da
• Monoisotopic Mass: 226.04 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• 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