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Perfluorohexylphosphonic Acid

CAT: 0572-TRC-P270615-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P270615-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
40143-76-8
Synonyms
Phosphonic acid, P-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-; Phosphonic acid, (tridecafluorohexyl)- (9CI); P-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)phosphonic acid; (Perfluorohexane)phosphonic acid; 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl phosphonic acid; Perfluorohexylphosphonic acid; Tridecafluorohexylphosphonic acid
Hazard Statement
Causes skin irritation; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
OP(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Molecular Formula
C6 H2 F13 O3 P
Molecular Weight
400.03
InChI
InChI=1S/C6H2F13O3P/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)
Additionnal Information
IUPAC name: 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylphosphonic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Phosphonic acid, perfluoro-C6-12-alkyl derivs.
CAS Number40143-76-8
PubChem CID15930820
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylphosphonic acid
Molecular FormulaC6H2F13O3P
Molecular Weight400.03
XLogP3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity502
SMILES
C(C(C(C(F)(F)P(=O)(O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C6H2F13O3P/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)
InChIKey
AGCUFKNHQDVTAD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phosphonic acid, perfluoro-C6-12-alkyl derivs.
CAS: 40143-76-8
CID: 15930820
Formula: C6H2F13O3P
MW: 400.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.03
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count5
Exact Mass399.9533970
Monoisotopic Mass399.9533970
Topological Polar Surface Area57.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity502
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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