Ethyl 4-Chloroacetoacetate - ≥95%(GC) , CAS No.638-07-3

CAS: 638-07-3 Cat. No.: E156137 Molecular Weight: 164.59 EC Number: 211-317-0

GRADE & PURITY ≥95%(GC)

Synonyms

BCP24055 | 4-CHLORO ACETOETHYLACETATE | DTXCID2024454 | Ethyl-4-chloroacetoacetate | ethyl4-chloroacetoacetate | EINECS 211-317-0 | ETHYL .OMEGA.-CHLOROACETOACETATE | ETHYL 3-OXO-4-CHLOROBUTANOATE | ethyl-4-chloro-3-ketobutyrate | Ethyl Chloroacetoacetate

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Ethyl 4-chloroacetoacetate was used in the synthesis of phosphorus ylides

Specifications

Synonyms

BCP24055 | 4-CHLORO ACETOETHYLACETATE | DTXCID2024454 | Ethyl-4-chloroacetoacetate | ethyl4-chloroacetoacetate | EINECS 211-317-0 | ETHYL .OMEGA.-CHLOROACETOACETATE | ETHYL 3-OXO-4-CHLOROBUTANOATE | ethyl-4-chloro-3-ketobutyrate | Ethyl Chloroacetoacetate

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488184334
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184334
• Canonical Smiles: CCOC(=O)CC(=O)CCl
• IUPAC Name: ethyl 4-chloro-3-oxobutanoate
• InChIKey: OHLRLMWUFVDREV-UHFFFAOYSA-N
• INCHI: 1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
• Isomeric SMILES: CCOC(=O)CC(=O)CCl
• WGK Germany: 3
• RTECS: AK5110000
• Molecular Weight: 164.59
• Reaxy-Rn: 1761275
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1761275&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-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 - Fatty acyl - 1,3-dicarbonyl compound - Alpha-haloketone - Alpha-chloroketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl chloride - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - 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: Miscible with water and most organic solvents.
• Sensitivity: Air Sensitive
• Refractive Index: 1.452
• Flash Point(°F): 198°F
• Flash Point(°C): 92℃
• Boil Point(°C): 220℃
• Melt Point(°C): -8℃
• Molecular Weight: 164.590 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• 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: 133.000
• 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

References

1. Zelin Chen, Bowen Li, Xin Xie, Fang Zeng, Shuizhu Wu.  (2017)  A sequential enzyme-activated and light-triggered pro-prodrug nanosystem for cancer detection and therapy.  Journal of Materials Chemistry B,  6  (17): (2547-2556).  [PMID:32254473] [10.1039/C7TB01989K]