5-Fluoro-2-(methylamino)benzoic acid - ≥95% , CAS No.1342468-64-7

CAS: 1342468-64-7 Cat. No.: F1282884 Peso molecular: 169.15 Número EC: 979-907-7

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CNC1=C(C=C(C=C1)F)C(=O)O
• IUPAC Name: 5-fluoro-2-(methylamino)benzoic acid
• InChIKey: MDWSHIHKYUGHSP-UHFFFAOYSA-N
• INCHI: 1S/C8H8FNO2/c1-10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
• Peso molecular: 169.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: 3-halobenzoic acids Halobenzoic acids Benzoic acids Benzoyl derivatives Aniline and substituted anilines Phenylalkylamines Secondary alkylarylamines Fluorobenzenes Aryl fluorides Vinylogous amides Amino acids Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Vinylogous amide - Amino acid - Amino acid or derivatives - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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: 169.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 169.054 Da
• Monoisotopic Mass: 169.054 Da
• Topological Polar Surface Area: 49.300 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