Ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate - ≥95% , CAS No.60868-41-9

CAS: 60868-41-9 Cat. No.: E194170 Fórmula: C₁₁H₁₀Cl₂O₃ Peso molecular: 261.1 Número EC: 673-427-9

GRADE & PURITY ≥95%

Synonyms

MFCD03424829 | SY027955 | 3-(2,4-Dichloro-phenyl)-3-oxo-propionic acid ethyl ester | 3-(2,4-dichlorophenyl)-3-oxo-propionic acid ethyl ester | Ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate | Benzenepropanoic acid, 2,4-dichloro-beta-oxo-, ethyl ester | DS-1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD03424829 | SY027955 | 3-(2,4-Dichloro-phenyl)-3-oxo-propionic acid ethyl ester | 3-(2,4-dichlorophenyl)-3-oxo-propionic acid ethyl ester | Ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate | Benzenepropanoic acid, 2,4-dichloro-beta-oxo-, ethyl ester | DS-1

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

504759178

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759178

Sonrisas canónicas

CCOC(=O)CC(=O)C1=C(C=C(C=C1)Cl)Cl

IUPAC Name

ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate

InChIKey

QJVFFNRCSJWXPE-UHFFFAOYSA-N

INCHI

1S/C11H10Cl2O3/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3

Isómeros SMILES

CCOC(=O)CC(=O)C1=C(C=C(C=C1)Cl)Cl

Peso molecular

261.1

Reaxy-Rn

3054260

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3054260&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Beta-keto acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - 1,3-dichlorobenzene - Aryl alkyl ketone - Beta-keto acid - Chlorobenzene - Fatty acid ester - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

• Peso molecular: 261.100 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 260.001 Da
• Monoisotopic Mass: 260.001 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 268.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 60868-41-9, the molecular formula is C11H10Cl2O3, and the molecular weight is 261.1 g/mol. InChIKey QJVFFNRCSJWXPE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.