Ethyl 2-(2-acetamidophenyl)-2-oxoacetate , CAS No.7671-90-1

CAS: 7671-90-1 Cat. No.: E1324783 Molecular Weight: 235.24 EC Number: 996-010-6

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)C1=CC=CC=C1NC(=O)C
• IUPAC Name: ethyl 2-(2-acetamidophenyl)-2-oxoacetate
• InChIKey: PWMFAHBJVNTTIL-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO4/c1-3-17-12(16)11(15)9-6-4-5-7-10(9)13-8(2)14/h4-7H,3H2,1-2H3,(H,13,14)
• Molecular Weight: 235.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Benzoyl derivatives Aryl ketones Alpha-keto acids and derivatives Vinylogous amides Acetamides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Benzoyl - Aryl ketone - N-arylamide - Alpha-keto acid - Keto acid - Acetamide - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to 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

Chemical and Physical Properties

• Molecular Weight: 235.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 235.084 Da
• Monoisotopic Mass: 235.084 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 314.000
• 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