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

CAS: 3702-98-5 Cat. No.: E156125 Formula: C₆H₇Cl₃O₃ Peso molecolare: 233.47 Beilstein Registry Number: 1779520 Numero 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

Sinonimi

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

Specifiche e purezza

≥97%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%(GC)

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

CCOC(=O)CC(=O)C(Cl)(Cl)Cl

WGK Germania

3

Peso molecolare

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
    • 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.47
• Punto di infiammabilità (°C): 86 °C
• Punto di ebollizione (°C): 234°C
• Peso molecolare: 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