1,4-Bis(diethoxyphosphoryl)benzene , CAS No.21267-14-1

CAS: 21267-14-1 Cat. No.: B1343512 Peso molecular: 350.28 Número EC: 244-303-8

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOP(=O)(C1=CC=C(C=C1)P(=O)(OCC)OCC)OCC
• IUPAC Name: 1,4-bis(diethoxyphosphoryl)benzene
• InChIKey: KNUANRUJDWJWGY-UHFFFAOYSA-N
• INCHI: 1S/C14H24O6P2/c1-5-17-21(15,18-6-2)13-9-11-14(12-10-13)22(16,19-7-3)20-8-4/h9-12H,5-8H2,1-4H3
• Peso molecular: 350.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic phosphonic acids and derivatives
      • Subclass Phosphonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphonic acids and derivatives
• Subclass: Phosphonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phosphonic acid diesters
• Alternative Parents: Phosphonic acid esters Benzene and substituted derivatives Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phosphonic acid diester - Benzenoid - Phosphonic acid ester - Monocyclic benzene moiety - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phosphonic acid diesters. These are organophosphorus compounds containing a diester derivative of phosphonic acid, with the general structure ROP(=O)OR' (R,R' = organyl 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

• Peso molecular: 350.280 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 350.105 Da
• Monoisotopic Mass: 350.105 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 348.000
• 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