Bis[2-(perfluorohexyl)ethyl] Phosphate - ≥96% , CAS No.57677-95-9

CAS: 57677-95-9 Cat. No.: B333309 Molecular Weight: 790.17 EC Number: 975-653-6

GRADE & PURITY ≥96%

Synonyms

Bis[2-(perfluorohexyl)ethyl] Phosphate | 6:2FTOHdiPAPs | bisperfluorooctyl phosphate | ZDYYWMSLMLTXDM-UHFFFAOYSA-N | 1-Octanol, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, 1,1'-(hydrogen phosphate) | 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol 1,1'-(H

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Bis[2-(perfluorohexyl)ethyl] phosphate is a fluoro phosphate useful as surfactant, surface treating agent, leveling agent.

Application：

Bis[2-(perfluorohexyl)ethyl] phosphate is used to water- and grease-proof food packaging materials, and this chemical is a known precursor to perfluoroalkyl carboxylic acids (PFCAs)

Specifications

Synonyms

Bis[2-(perfluorohexyl)ethyl] Phosphate | 6:2FTOHdiPAPs | bisperfluorooctyl phosphate | ZDYYWMSLMLTXDM-UHFFFAOYSA-N | 1-Octanol, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8-tridecafluoro-, 1, 1'-(hydrogen phosphate) | 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8-Tridecafluoro-1-octanol 1, 1'-(H

Specifications & Purity

≥96%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488198687
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198687
• Canonical Smiles: C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• IUPAC Name: bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate
• InChIKey: ZDYYWMSLMLTXDM-UHFFFAOYSA-N
• INCHI: 1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
• Isomeric SMILES: C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Molecular Weight: 790.17
• Reaxy-Rn: 10634221
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10634221&ln=

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 Dialkyl 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: Dialkyl phosphates
• Alternative Parents: Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl 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 dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.
• External Descriptors: organofluorine compound - dialkyl phosphate

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

• Solubility: DMSO (Slightly, Heated, Sonicated), Methanol (Slightly)
• Sensitivity: Moisture sensitive
• Melt Point(°C): 62 - 71°C
• Molecular Weight: 790.170 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 30
• Rotatable Bond Count: 16
• Exact Mass: 789.982 Da
• Monoisotopic Mass: 789.982 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1050.000
• 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