Ethyl 2-chloroacetoacetate - ≥96% , CAS No.609-15-4

CAS: 609-15-4 Cat. No.: E124653 Molecular Weight: 164.59 Beilstein Registry Number: 774278 EC Number: 210-180-4

GRADE & PURITY ≥96%

Synonyms

Ethyl alpha-chloroacetoacetate | AKOS000269010 | Ethyl 2-chloroacetoacetate, produced by Wacker Chemie AG, Burghausen, Germany, >=96% (GC) | DTXSID3049330 | ethyl 2-chloro-3-oxobutanate | Ethyl 2-chloroacetoacetate | ethyl 2-chloro-acetoacetate | Ethyl 2-

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Ethyl 2-Chloracetoacetate is used in the preparation of oxazoles and thiazoles as agonists for peroxisome proliferator-activated receptor δ. It is also used to synthesize dimethylimidazothiadiazolecarbohydrazides with anticancer activities.

Specifications

Synonyms

Ethyl alpha-chloroacetoacetate | AKOS000269010 | Ethyl 2-chloroacetoacetate, produced by Wacker Chemie AG, Burghausen, Germany, >=96% (GC) | DTXSID3049330 | ethyl 2-chloro-3-oxobutanate | Ethyl 2-chloroacetoacetate | ethyl 2-chloro-acetoacetate | Ethyl 2-

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488181453
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181453
• Canonical Smiles: CCOC(=O)C(C(=O)C)Cl
• IUPAC Name: ethyl 2-chloro-3-oxobutanoate
• InChIKey: RDULEYWUGKOCMR-UHFFFAOYSA-N
• INCHI: 1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(C(=O)C)Cl
• WGK Germany: 2
• UN Number: 2920
• Packing Group: II
• Molecular Weight: 164.59
• Beilstein: 774278
• Reaxy-Rn: 774278
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774278&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters 1,3-dicarbonyl compounds Alpha-halocarboxylic acid derivatives Alpha-chloroketones Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - 1,3-dicarbonyl compound - Fatty acyl - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Alpha-haloketone - Alpha-chloroketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl halide - Organic oxide - Organooxygen compound - Alkyl chloride - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• 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: Chloroform (Slightly), Ethyl Acetate (Slightly)
• Sensitivity: air sensitive
• Refractive Index: 1.441
• Flash Point(°F): 180°F
• Flash Point(°C): 54℃
• Boil Point(°C): 107 °C/14 mmHg
• Melt Point(°C): <-80°C
• Molecular Weight: 164.590 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 164.024 Da
• Monoisotopic Mass: 164.024 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 144.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1