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1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]nickelio}oxy)pent-3-en-2-one trihydrate
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ChemBase ID:
98742
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Molecular Formular:
C10H8F12NiO7
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Molecular Mass:
526.8405584
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Monoisotopic Mass:
525.94318414
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SMILES and InChIs
SMILES:
FC(C(=O)/C=C(/O[Ni]O/C(=C\C(=O)C(F)(F)F)/C(F)(F)F)\C(F)(F)F)(F)F.O.O.O
Canonical SMILES:
O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Ni]O/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.O.O.O
InChI:
InChI=1S/2C5H2F6O2.Ni.3H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h2*1,12H;;3*1H2/q;;+2;;;/p-2
InChIKey:
VIIILQDKQVADLC-UHFFFAOYSA-L
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Cite this record
CBID:98742 http://www.chembase.cn/molecule-98742.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]nickelio}oxy)pent-3-en-2-one trihydrate
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IUPAC Traditional name
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1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]nickelio}oxy)pent-3-en-2-one trihydrate
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Synonyms
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Nickel hexafluoroacetylacetonate trihydrate 97%
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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3.4422
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LogD (pH = 7.4)
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3.4422
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Log P
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3.4422
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Molar Refractivity
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58.2732 cm3
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Polarizability
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23.662783 Å3
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Polar Surface Area
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52.6 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Melting Point
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213°C
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Show
data source
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Storage Warning
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Toxic
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent