Alpha-hydroxyimino-P-acetotoluidide , CAS No.5351-33-7

CAS: 5351-33-7 Cat. No.: A1296481 PubChem CID: 6876523

Storage

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Specifications

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Expédié en

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Noms et identifiants

• Sourires canoniques: CC(=O)NC1=CC=C(C=C1)C=NO
• IUPAC Name: N-[4-[(E)-hydroxyiminomethyl]phenyl]acetamide
• InChIKey: SZGJLXKFWSTIKP-UXBLZVDNSA-N
• INCHI: 1S/C9H10N2O2/c1-7(12)11-9-4-2-8(3-5-9)6-10-13/h2-6,13H,1H3,(H,11,12)/b10-6+
• Isomères SMILES: CC(=O)NC1=CC=C(C=C1)/C=N/O
• CAS alternatif: 5351-33-7
• PubChem CID: 6876523
• Numéro NSC: 657

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Acetamides Secondary carboxylic acid amides Aldoximes Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - N-arylamide - Acetamide - Carboxamide group - Aldoxime - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - 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

Propriétés chimiques et physiques

• Poids moléculaire: 178.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.074 Da
• Monoisotopic Mass: 178.074 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 196.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1