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120156-45-8 molecular structure
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magnesium(2+) ion bis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate

ChemBase ID: 303011
Molecular Formular: C10H6F12MgO6
Molecular Mass: 474.4368784
Monoisotopic Mass: 473.98231825
SMILES and InChIs

SMILES:
C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.O.O.[Mg+2]
Canonical SMILES:
[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.O.O.[Mg+2]
InChI:
InChI=1S/2C5H2F6O2.Mg.2H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h2*1,12H;;2*1H2/q;;+2;;/p-2/b2*2-1-;;;
InChIKey:
CDOUVTSJWSMSKS-LJDKTGGESA-L

Cite this record

CBID:303011 http://www.chembase.cn/molecule-303011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
magnesium(2+) ion bis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate
IUPAC Traditional name
magnesium(2+) ion bis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate
Synonyms
Magnesium hexafluoro-2,4-pentanedionate dihydrate
六氟-乙酰丙酮镁二水合物
CAS Number
120156-45-8
MDL Number
MFCD05861444

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7387822  H Acceptors
H Donor LogD (pH = 5.5) 0.31378 
LogD (pH = 7.4) -1.2143137  Log P 2.0751166 
Molar Refractivity 40.9013 cm3 Polarizability 10.132205 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
Powder expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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