Ethyl 2-(3-cyanophenoxy)acetate - ≥97% , CAS No.55197-25-6

CAS: 55197-25-6 Cat. No.: E1362733 Formule: C₁₁H₁₁NO₃ Poids moléculaire: 205.21

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CCOC(=O)COC1=CC=CC(=C1)C#N
• IUPAC Name: ethyl 2-(3-cyanophenoxy)acetate
• InChIKey: ISWSRQNCRDFATO-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO3/c1-2-14-11(13)8-15-10-5-3-4-9(6-10)7-12/h3-6H,2,8H2,1H3
• Poids moléculaire: 205.21

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: Phenoxy compounds Phenol ethers Benzonitriles Alkyl aryl ethers Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Carbonyl group - Organic oxygen compound - 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

Propriétés chimiques et physiques

• Poids moléculaire: 205.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 205.074 Da
• Monoisotopic Mass: 205.074 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 256.000
• 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