Phosphoric acid, 3-(1-methylethyl)phenyl diphenyl ester - ≥98% , CAS No.69515-46-4

CAS: 69515-46-4 Cat. No.: P939150 Peso molecular: 368.36 PubChem CID: 155311

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: CC(C)C1=CC(=CC=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
• IUPAC Name: diphenyl (3-propan-2-ylphenyl) phosphate
• InChIKey: PLBFTNYDDQQDME-UHFFFAOYSA-N
• INCHI: 1S/C21H21O4P/c1-17(2)18-10-9-15-21(16-18)25-26(22,23-19-11-5-3-6-12-19)24-20-13-7-4-8-14-20/h3-17H,1-2H3
• Isómeros SMILES: CC(C)C1=CC(=CC=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
• PubChem CID: 155311
• Peso molecular: 368.36

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 phosphotriesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates
• Direct Parent: Aryl phosphotriesters
• Alternative Parents: Phenylpropanes Cumenes Phenoxy compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl phosphotriester - Phenylpropane - Cumene - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three 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

Propiedades químicas y físicas

• Peso molecular: 368.400 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 368.118 Da
• Monoisotopic Mass: 368.118 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 431.000
• 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