Phosphoric acid, bis(4-methylphenyl) ester - ≥95% , CAS No.843-24-3

CAS: 843-24-3 Cat. No.: P1058444 Fórmula: C₁₄H₁₅O₄P Peso molecular: 278.24 PubChem CID: 2829396

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CC1=CC=C(C=C1)OP(=O)(O)OC2=CC=C(C=C2)C
• IUPAC Name: bis(4-methylphenyl) hydrogen phosphate
• InChIKey: PLUDEAUQZKPAIN-UHFFFAOYSA-N
• INCHI: 1S/C14H15O4P/c1-11-3-7-13(8-4-11)17-19(15,16)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)
• SMILES isoméricas: CC1=CC=C(C=C1)OP(=O)(O)OC2=CC=C(C=C2)C
• PubChem CID: 2829396
• Peso molecular: 278.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Aryl phosphates
          • Level6 Aryl phosphodiesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates
• Direct Parent: Aryl phosphodiesters
• Alternative Parents: Phenoxy compounds Toluenes Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl phosphodiester - Phenoxy compound - Toluene - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions.
• 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

Propriedades químicas e físicas

• Peso molecular: 278.240 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 278.071 Da
• Monoisotopic Mass: 278.071 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 289.000
• 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