Ethyl (4-chlorobenzoyl)acetate - ≥98% , CAS No.2881-63-2

CAS: 2881-63-2 Cat. No.: E135757 Molecular Weight: 226.66 EC Number: 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

Store at 2-8°C

Shipped In

Wet ice

Overview

Ethyl (4-chlorobenzoyl)acetate may be used to synthesize 2-(carboethoxy)-3-(4′-chloro)phenylquinoxaline 1,4-dioxide. Reactant involved in: · Tandem condensation-cyclization reactions · Stereoselective ketonization-olefination of indoles · Synthesis of antiplasmodial agents · SIRT 1/2 inhibitor preparation for use as antitumor agents · Synthesis of mineralocorticoid receptor antagonists · Intramolecular Michael addition reactions

Specifications

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-

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756481
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756481
• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)CC(=O)C1=CC=C(C=C1)Cl
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Acetone
• Refractive Index: 1.55
• Flash Point(°C): 128 °C
• Boil Point(°C): 268-269 °C
• Melt Point(°C): 34 °C
• Molecular Weight: 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