Tris(2,2-difluoroethyl)phosphate - ≥95% , CAS No.358-64-5

CAS: 358-64-5 Cat. No.: T985925 Molecular Weight: 290.1 PubChem CID: 15502708

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(C(F)F)OP(=O)(OCC(F)F)OCC(F)F
• IUPAC Name: tris(2,2-difluoroethyl) phosphate
• InChIKey: BWKQKTMHHAZKLV-UHFFFAOYSA-N
• INCHI: 1S/C6H9F6O4P/c7-4(8)1-14-17(13,15-2-5(9)10)16-3-6(11)12/h4-6H,1-3H2
• Isomeric SMILES: C(C(F)F)OP(=O)(OCC(F)F)OCC(F)F
• PubChem CID: 15502708
• Molecular Weight: 290.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Alkyl phosphates
• Direct Parent: Trialkyl phosphates
• Alternative Parents: Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkyl phosphate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.
• 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: 290.100 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 290.014 Da
• Monoisotopic Mass: 290.014 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 213.000
• 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