2-Amino-3-fluorobenzamide - ≥98% , CAS No.187805-54-5

CAS: 187805-54-5 Cat. No.: A728323 Peso molecular: 154.142 PubChem CID: 15256791

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1)F)N)C(=O)N
• IUPAC Name: 2-amino-3-fluorobenzamide
• InChIKey: LBOUEEMTFKPGKI-UHFFFAOYSA-N
• INCHI: 1S/C7H7FN2O/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H2,10,11)
• Isómeros SMILES: C1=CC(=C(C(=C1)F)N)C(=O)N
• PubChem CID: 15256791
• Peso molecular: 154.142

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Anthranilamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Anthranilamides
• Alternative Parents: 3-halobenzoic acids and derivatives 2-aminobenzamides Benzoyl derivatives Aniline and substituted anilines Fluorobenzenes Aryl fluorides Vinylogous amides Primary carboxylic acid amides Amino acids and derivatives Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-aminobenzamide - Benzoyl - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous amide - Carboxamide group - Amino acid or derivatives - Primary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.
• 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: 154.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 154.054 Da
• Monoisotopic Mass: 154.054 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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