Sodium 4-aminophenyl hydrogen phosphate--water (1/1/1) - ≥95% , CAS No.108084-47-5

CAS: 108084-47-5 Cat. No.: S944020 Peso molecular: 211.09 PubChem CID: 71433871

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: C1=CC(=CC=C1N)OP(=O)(O)[O-].O.[Na+]
• IUPAC Name: sodium;(4-aminophenyl) hydrogen phosphate;hydrate
• InChIKey: XWJZNVNMMLRLJR-UHFFFAOYSA-M
• INCHI: 1S/C6H8NO4P.Na.H2O/c7-5-1-3-6(4-2-5)11-12(8,9)10;;/h1-4H,7H2,(H2,8,9,10);;1H2/q;+1;/p-1
• Isómeros SMILES: C1=CC(=CC=C1N)OP(=O)(O)[O-].O.[Na+]
• PubChem CID: 71433871
• Peso molecular: 211.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Aryl phosphates
          • Level6 Aryl phosphomonoesters
            • Level7 Phenyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates - Aryl phosphomonoesters
• Direct Parent: Phenyl phosphates
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Primary amines Organooxygen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl phosphate - Phenoxy compound - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Organic alkali metal salt - Amine - Hydrocarbon derivative - Organic sodium salt - Organic oxide - Organic salt - Organic oxygen compound - Organic zwitterion - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with 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

Propiedades químicas y físicas

• Punto de fusión (°C): 176 °C
• Peso molecular: 229.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 229.012 Da
• Monoisotopic Mass: 229.012 Da
• Topological Polar Surface Area: 96.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 195.000
• 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: 3

XLogP3