N-(5-Amino-2-fluorophenyl)acetamide - ≥95% , CAS No.75001-47-7

CAS: 75001-47-7 Cat. No.: N691210 Peso molecular: 168.17 Número EC: 880-074-6 PubChem CID: 12733834

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=C(C=CC(=C1)N)F
• IUPAC Name: N-(5-amino-2-fluorophenyl)acetamide
• InChIKey: IKJGIOJFOJSYLD-UHFFFAOYSA-N
• INCHI: 1S/C8H9FN2O/c1-5(12)11-8-4-6(10)2-3-7(8)9/h2-4H,10H2,1H3,(H,11,12)
• Isómeros SMILES: CC(=O)NC1=C(C=CC(=C1)N)F
• PubChem CID: 12733834
• Peso molecular: 168.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 O-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: O-haloacetanilides
• Alternative Parents: N-acetylarylamines Aniline and substituted anilines Fluorobenzenes Aryl fluorides Acetamides Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-haloacetanilide - N-acetylarylamine - Aniline or substituted anilines - N-arylamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Acetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn ortho-substituted with a halogen atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 168.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 168.07 Da
• Monoisotopic Mass: 168.07 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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