Phenol, nonyl-, 1,1',1''-phosphate , CAS No.26569-53-9

CAS: 26569-53-9 Cat. No.: P951399 Molecular Weight: 705.000 EC Number: EINECS247-812-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCCC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2CCCCCCCCC)OC3=CC=CC=C3CCCCCCCCC
• IUPAC Name: tris(2-nonylphenyl) phosphate
• InChIKey: OOZBTDPWFHJVEK-UHFFFAOYSA-N
• INCHI: 1S/C45H69O4P/c1-4-7-10-13-16-19-22-31-40-34-25-28-37-43(40)47-50(46,48-44-38-29-26-35-41(44)32-23-20-17-14-11-8-5-2)49-45-39-30-27-36-42(45)33-24-21-18-15-12-9-6-3/h25-30,34-39H,4-24,31-33H2,1-3H3
• Molecular Weight: 705.000

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates
• Direct Parent: Aryl phosphotriesters
• Alternative Parents: Phenoxy compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl phosphotriester - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 705.000 g/mol
• XLogP3: 18.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 30
• Exact Mass: 704.493 Da
• Monoisotopic Mass: 704.493 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 729.000
• 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