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47814-18-6 molecular structure
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neodymium(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate

ChemBase ID: 303335
Molecular Formular: C15H7F18NdO8
Molecular Mass: 801.4225376
Monoisotopic Mass: 798.89307314
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.C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.O.O.[Nd+3]
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-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.O.O.[Nd+3]
InChI:
InChI=1S/3C5H2F6O2.Nd.2H2O/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h3*1,12H;;2*1H2/q;;;+3;;/p-3/b3*2-1-;;;
InChIKey:
MYBPRZIWAHWCLK-OHYMPEQPSA-K

Cite this record

CBID:303335 http://www.chembase.cn/molecule-303335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
neodymium(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate
IUPAC Traditional name
neodymium(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate
Synonyms
Neodymium(III) hexafluoro-2,4-pentanedionate dihydrate
六氟-2,4-乙酰丙酮钕(III)二水合物
CAS Number
47814-18-6
MDL Number
MFCD00167152

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

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 false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
Crystalline 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
26-37-60 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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