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38054-03-4 molecular structure
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ytterbium(3+) ion tris(2,2,2-trifluoro-1-[(2E)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethan-1-olate)

ChemBase ID: 303929
Molecular Formular: C36H42F9O6Yb
Molecular Mass: 914.7547088
Monoisotopic Mass: 915.22263004
SMILES and InChIs

SMILES:
CC1(C2(C(=O)/C(=C(/[O-])\C(F)(F)F)/C1CC2)C)C.CC1(C2(C(=O)/C(=C(/[O-])\C(F)(F)F)/C1CC2)C)C.CC1(C2(C(=O)/C(=C(/[O-])\C(F)(F)F)/C1CC2)C)C.[Yb+3]
Canonical SMILES:
[O-]/C(=C\1/C(=O)C2(C(C1CC2)(C)C)C)/C(F)(F)F.[O-]/C(=C\1/C(=O)C2(C(C1CC2)(C)C)C)/C(F)(F)F.[O-]/C(=C\1/C(=O)C2(C(C1CC2)(C)C)C)/C(F)(F)F.[Yb+3]
InChI:
InChI=1S/3C12H15F3O2.Yb/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h3*6,17H,4-5H2,1-3H3;/q;;;+3/p-3/b3*9-7+;
InChIKey:
WBMGZXIDCWBSOP-UFRADDTFSA-K

Cite this record

CBID:303929 http://www.chembase.cn/molecule-303929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ytterbium(3+) ion tris(2,2,2-trifluoro-1-[(2E)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethan-1-olate)
IUPAC Traditional name
ytterbium(3+) ion tris(2,2,2-trifluoro-1-[(2E)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethanolate)
Synonyms
Ytterbium D-3-trifluoroacetylcamphorate
三氟乙酰樟脑酸镱
CAS Number
38054-03-4
EC Number
253-764-4
MDL Number
MFCD00151063

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar A18172 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.328959  H Acceptors
H Donor LogD (pH = 5.5) 2.6897817 
LogD (pH = 7.4) 1.0246516  Log P 3.0845084 
Molar Refractivity 67.9185 cm3 Polarizability 20.934448 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
213°C dec. expand Show data source
Storage Warning
Hygroscopic expand Show data source
TSCA Listed
expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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