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

CAS: 638-07-3 Cat. No.: E156137 Fórmula: C₆H₉ClO₃ Peso molecular: 164.59 Número CE: 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

Room temperature,Argon charged

Shipped In

Normal

Visão geral

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

Specifications

Sinónimos

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

Especificações e pureza

≥95%(GC)

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

Normal

Pureza

≥95%(GC)

Nomes e identificadores

• Pubchem Sid: 488184334
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184334
• Sorrisos canónicos: 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
• SMILES isoméricas: CCOC(=O)CC(=O)CCl
• WGK Alemanha: 3
• RTECS: AK5110000
• Peso molecular: 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
    • Classe Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Miscible with water and most organic solvents.
• Sensibilidade: Air Sensitive
• Índice de refração: 1.452
• Ponto de inflamação (°F): 198°F
• Ponto de inflamação (°C): 92℃
• Ponto de ebulição (°C): 220℃
• Ponto de fusão (°C): -8℃
• Peso molecular: 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

Referências

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]