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261503-40-6 molecular structure
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1,1,1,5,5,6,6,7,7,8,8,8-dodecafluorooctane-2,4-dione

ChemBase ID: 93567
Molecular Formular: C8H2F12O2
Molecular Mass: 358.0811184
Monoisotopic Mass: 357.98631794
SMILES and InChIs

SMILES:
FC(C(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C8H2F12O2/c9-4(10,2(21)1-3(22)5(11,12)13)6(14,15)7(16,17)8(18,19)20/h1H2
InChIKey:
WNIYZRDLOGYCIO-UHFFFAOYSA-N

Cite this record

CBID:93567 http://www.chembase.cn/molecule-93567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,5,5,6,6,7,7,8,8,8-dodecafluorooctane-2,4-dione
IUPAC Traditional name
1,1,1,5,5,6,6,7,7,8,8,8-dodecafluorooctane-2,4-dione
Synonyms
3H,3H-Perfluorooctane-2,4-dione
CAS Number
261503-40-6
MDL Number
MFCD01075265
PubChem SID
162080252
PubChem CID
2782575

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2782575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2016432  H Acceptors
H Donor LogD (pH = 5.5) 1.5427502 
LogD (pH = 7.4) 1.5110289  Log P 4.6947193 
Molar Refractivity 42.1144 cm3 Polarizability 15.877348 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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