Ethyl 2-(5-amino-2,4-dichlorophenoxy)acetate , CAS No.338960-27-3

CAS: 338960-27-3 Cat. No.: E1347590 Fórmula: C₁₀H₁₁Cl₂NO₃ Peso molecular: 264.11 PubChem CID: 302768

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)COC1=C(C=C(C(=C1)N)Cl)Cl
• IUPAC Name: ethyl 2-(5-amino-2,4-dichlorophenoxy)acetate
• InChIKey: KNUNWPYYVWQGTK-UHFFFAOYSA-N
• INCHI: 1S/C10H11Cl2NO3/c1-2-15-10(14)5-16-9-4-8(13)6(11)3-7(9)12/h3-4H,2,5,13H2,1H3
• SMILES isoméricas: CCOC(=O)COC1=C(C=C(C(=C1)N)Cl)Cl
• PubChem CID: 302768
• Peso molecular: 264.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Aminophenyl ethers Phenoxy compounds Dichlorobenzenes Aniline and substituted anilines Alkyl aryl ethers Aryl chlorides Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Aminophenyl ether - Phenoxy compound - Aniline or substituted anilines - Phenol ether - 1,3-dichlorobenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

• Peso molecular: 264.100 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 263.012 Da
• Monoisotopic Mass: 263.012 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 240.000
• 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