Ethyl 2-(5-aMino-2-chloro-4-fluorophenoxy)acetate , CAS No.91920-52-4

CAS: 91920-52-4 Cat. No.: E701147 Molecular Weight: 247.66 PubChem CID: 2782969

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=C(C=C(C(=C1)N)F)Cl
• IUPAC Name: ethyl 2-(5-amino-2-chloro-4-fluorophenoxy)acetate
• InChIKey: PCLVVRBCFCKYLX-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClFNO3/c1-2-15-10(14)5-16-9-4-8(13)7(12)3-6(9)11/h3-4H,2,5,13H2,1H3
• Isomeric SMILES: CCOC(=O)COC1=C(C=C(C(=C1)N)F)Cl
• PubChem CID: 2782969
• Molecular Weight: 247.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Alkyl aryl ethers Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organic oxides Organochlorides Carbonyl compounds Primary amines Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Aminophenyl ether - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Amino acid or derivatives - Carboxylic acid ester - Ether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 76-80°
• Molecular Weight: 247.650 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 247.041 Da
• Monoisotopic Mass: 247.041 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 242.000
• 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