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38054-03-4 molecular structure
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tris({2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethoxy})ytterbium

ChemBase ID: 146744
Molecular Formular: C36H42F9O6Yb
Molecular Mass: 914.7547088
Monoisotopic Mass: 915.22263004
SMILES and InChIs

SMILES:
C[C@@]12C([C@@H](/C(=C(\O[Yb](O/C(=C\3/C(=O)[C@]4(C([C@@H]3CC4)(C)C)C)/C(F)(F)F)O/C(=C\3/C(=O)[C@]4(C([C@@H]3CC4)(C)C)C)/C(F)(F)F)/C(F)(F)F)/C1=O)CC2)(C)C
Canonical SMILES:
O=C1/C(=C(\C(F)(F)F)/O[Yb](O/C(=C\2/C(=O)[C@]3(C([C@@H]2CC3)(C)C)C)/C(F)(F)F)O/C(=C\2/C(=O)[C@]3(C([C@@H]2CC3)(C)C)C)/C(F)(F)F)/[C@@H]2C([C@@]1(C)CC2)(C)C
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/t3*6-,11+;/m111./s1
InChIKey:
WBMGZXIDCWBSOP-NGFDQIBISA-K

Cite this record

CBID:146744 http://www.chembase.cn/molecule-146744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris({2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethoxy})ytterbium
IUPAC Traditional name
tris({2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethoxy})ytterbium
Synonyms
Yb(tfc)3
Yb[tfc]3
Ytterbium tris[3-(trifluoromethylhydroxymethylene)-(+)-camphorate]
三氟乙酰樟脑酸镱
CAS Number
38054-03-4
EC Number
253-764-4
MDL Number
MFCD00151063
PubChem SID
24854235
162240936
PubChem CID
71311236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
237302 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.6135  LogD (pH = 7.4) 9.6135 
Log P 9.6135  Molar Refractivity 168.4614 cm3
Polarizability 69.51208 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
213 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D +160.0°, c = 1 in methylene chloride expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Linear Formula
Yb(tfc)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 237302 external link
Application
Optically active NMR shift reagent
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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