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Tris[2-(perfluorohexyl)ethyl] Phosphate

CAT: 0572-TRC-T886350-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T886350-100MGSize:100 mg
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CAS Number
165325-62-2
Synonyms
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol 1,1',1''-Phosphate;
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Molecular Formula
C24 H12 F39 O4 P
Molecular Weight
1136.261
InChI
InChI=1S/C24H12F39O4P/c25-7(26,10(31,32)13(37,38)16(43,44)19(49,50)22(55,56)57)1-4-65-68(64,66-5-2-8(27,28)11(33,34)14(39,40)17(45,46)20(51,52)23(58,59)60)67-6-3-9(29,30)12(35,36)15(41,42)18(47,48)21(53,54)24(61,62)63/h1-6H2
Additionnal Information
IUPAC name: tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate
CAS Number165325-62-2
PubChem CID71752848
IUPAC Nametris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate
Molecular FormulaC24H12F39O4P
Molecular Weight1136.3
XLogP14
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count43
Rotatable Bond Count24
Heavy Atom Count68
Formal Charge0
Complexity1570
SMILES
C(COP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)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
InChI
InChI=1S/C24H12F39O4P/c25-7(26,10(31,32)13(37,38)16(43,44)19(49,50)22(55,56)57)1-4-65-68(64,66-5-2-8(27,28)11(33,34)14(39,40)17(45,46)20(51,52)23(58,59)60)67-6-3-9(29,30)12(35,36)15(41,42)18(47,48)21(53,54)24(61,62)63/h1-6H2
InChIKey
LCACBPBFZQHXSG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate
CAS: 165325-62-2
CID: 71752848
Formula: C24H12F39O4P
MW: 1136.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1136.3
XLogP314
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count43
Rotatable Bond Count24
Exact Mass1135.9850442
Monoisotopic Mass1135.9850442
Topological Polar Surface Area44.8 Ų
Heavy Atom Count68
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
FT28590-01Tris[2- (perfluorohexyl) ethyl] phosphate
290468-01Tris[2- (perfluorohexyl) ethyl] phosphate discontinued
MBS6055517-01Bis[2-(perfluorohexyl)ethyl] Phosphate
sc-471785Mono[2- (perfluorohexyl) ethyl] phosphate
FB84246-01Bis[2- (perfluorohexyl) ethyl]phosphate
sc-391652Bis[2- (perfluorohexyl) ethyl] Phosphate
PC108305Tris (1H,1H-perfluorohexyl) phosphate
290469-01Tris[2- (perfluorooctyl) ethyl] phosphate
sc-473955Tris[2- (perfluorodecyl) ethyl] Phosphate
PC108297Tris (1H,1H,2H,2H-perfluorohexyl) phosphate

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