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57678-01-0 molecular structure
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[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]phosphonic acid

ChemBase ID: 174759
Molecular Formular: C8H6F13O4P
Molecular Mass: 444.0838426
Monoisotopic Mass: 443.97961216
SMILES and InChIs

SMILES:
O(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(O)O
Canonical SMILES:
OP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI:
InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
InChIKey:
FZTRDYSPWWJCOF-UHFFFAOYSA-N

Cite this record

CBID:174759 http://www.chembase.cn/molecule-174759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]phosphonic acid
IUPAC Traditional name
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxyphosphonic acid
Synonyms
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol 1-(Dihydrogen Phosphate)
Mono[2-(perfluorohexyl)ethyl] Phosphate
CAS Number
57678-01-0
PubChem SID
164230669
PubChem CID
14250578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M566800 external link Add to cart
PubChem 14250578 external link
Data Source Data ID Price
TRC
M566800 external link Add to cart Please log in.
Data Source Data ID
PubChem 14250578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5824015  H Acceptors
H Donor LogD (pH = 5.5) 1.6897069 
LogD (pH = 7.4) 0.86258256  Log P 4.0864697 
Molar Refractivity 52.3761 cm3 Polarizability 20.821316 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M566800 external link
Fluoro phosphates useful as surfactants, surface treating agents, leveling agents.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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