Ethyl 4,4,4-Trichloroacetoacetate - ≥97%(GC) , CAS No.3702-98-5

CAS: 3702-98-5 Cat. No.: E156125 Peso molecular: 233.47 Beilstein Registry Number: 1779520 Número EC: 223-041-8

GRADE & PURITY ≥97%(GC)

Synonyms

4,4,4-Trichloroacetic acid ethyl ester | DTXSID90190520 | AS-65829 | AKOS022439483 | EINECS 223-041-8 | Ethyl 4,4,4-trichloroacetoacetate | InChI=1/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3 | Ethyl 4,4,4-trichloro-3-oxobutanoate | Ethyl4,4,4-trichl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4, 4, 4-Trichloroacetic acid ethyl ester | DTXSID90190520 | AS-65829 | AKOS022439483 | EINECS 223-041-8 | Ethyl 4, 4, 4-trichloroacetoacetate | InChI=1/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7, 8)9/h2-3H2, 1H3 | Ethyl 4, 4, 4-trichloro-3-oxobutanoate | Ethyl4, 4, 4-trichl

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CC(=O)C(Cl)(Cl)Cl
• IUPAC Name: ethyl 4,4,4-trichloro-3-oxobutanoate
• InChIKey: XGIRWPYENXRJMZ-UHFFFAOYSA-N
• INCHI: 1S/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
• Isómeros SMILES: CCOC(=O)CC(=O)C(Cl)(Cl)Cl
• WGK Alemania: 3
• Peso molecular: 233.47
• Beilstein: 1779520
• Reaxy-Rn: 1779520
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1779520&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.47
• Punto de inflamación (°C): 86 °C
• Punto de ebullición (°C): 234°C
• Peso molecular: 233.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 231.946 Da
• Monoisotopic Mass: 231.946 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• 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