GRADE & PURITY ≥95%

Synonyms

(3,4-dichlorophenyl)oxoacetic acid ethyl ester | (3,4-Dichloro-phenyl)-oxo-acetic acid ethyl ester | DS-13819 | 3,4-Dichloro-oxo-benzeneacetic acid ethyl ester | AKOS009158710 | ethyl 3,4-dichlorophenylglyoxylate | ethyl 3,4-dichlorophenylglyoxylate, Aldr

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Sinónimos

(3, 4-dichlorophenyl)oxoacetic acid ethyl ester | (3, 4-Dichloro-phenyl)-oxo-acetic acid ethyl ester | DS-13819 | 3, 4-Dichloro-oxo-benzeneacetic acid ethyl ester | AKOS009158710 | ethyl 3, 4-dichlorophenylglyoxylate | ethyl 3, 4-dichlorophenylglyoxylate, Aldr

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated, Cool

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(=O)C1=CC(=C(C=C1)Cl)Cl
• IUPAC Name: ethyl 2-(3,4-dichlorophenyl)-2-oxoacetate
• InChIKey: NWUGRKGSCYOUFF-UHFFFAOYSA-N
• INCHI: 1S/C10H8Cl2O3/c1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C(=O)C1=CC(=C(C=C1)Cl)Cl
• Peso molecular: 247.08
• Reaxy-Rn: 2212386
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212386&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Benzoyl derivatives Aryl ketones Aryl chlorides Alpha-keto acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - 1,2-dichlorobenzene - Aryl ketone - Alpha-keto acid - Aryl chloride - Aryl halide - Keto acid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 247.070 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 245.985 Da
• Monoisotopic Mass: 245.985 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 255.000
• 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