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MFCD00080909 molecular structure
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tris({2,2,3,3,4,4,4-heptafluoro-1-[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]butoxy})europium

ChemBase ID: 151217
Molecular Formular: C42H42EuF21O6
Molecular Mass: 1193.7097472
Monoisotopic Mass: 1194.18583668
SMILES and InChIs

SMILES:
C[C@]12C([C@H](/C(=C(/O[Eu](O/C(=C/3\C(=O)[C@@]4(C([C@H]3CC4)(C)C)C)/C(F)(F)C(F)(F)C(F)(F)F)O/C(=C\3/C(=O)[C@@]4(C([C@H]3CC4)(C)C)C)/C(F)(F)C(F)(F)C(F)(F)F)\C(F)(F)C(F)(F)C(F)(F)F)/C1=O)CC2)(C)C
Canonical SMILES:
O=C1/C(=C(\C(C(C(F)(F)F)(F)F)(F)F)/O[Eu](O/C(=C/2\C(=O)[C@@]3(C([C@H]2CC3)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C/2\C(=O)[C@@]3(C([C@H]2CC3)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)/[C@H]2C([C@]1(C)CC2)(C)C
InChI:
InChI=1S/3C14H15F7O2.Eu/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/q;;;+3/p-3/t3*6-,11+;/m000./s1
InChIKey:
VGLKHVQPWGFXEG-KVWXVHIISA-K

Cite this record

CBID:151217 http://www.chembase.cn/molecule-151217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris({2,2,3,3,4,4,4-heptafluoro-1-[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]butoxy})europium
IUPAC Traditional name
tris({2,2,3,3,4,4,4-heptafluoro-1-[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]butoxy})europium
Synonyms
Europium(III) tris[3-(heptafluoropropylhydroxymethylene)-l-camphorate]
Tris[3-(heptafluoropropylhydroxymethylene)-l-camphorato]europium(III)
Europium tris[3-(heptafluoropropylhydroxymethylene)-(-)-camphorate]
Europium(III) tris[3-(heptafluoropropylhydroxymethylene)-l-camphorate]
三[3-(七氟丙基羟亚甲基)-l-樟脑]合铕(III)
三[3-(七氟丙基羟亚甲基)-l-樟脑酸]铕(III)
三[3-(七氟丙基羟亚甲基)-(-)-樟脑酸]铕
三[3-(七氟丙基羟亚甲基)-l-樟脑酸]铕(III)
MDL Number
MFCD00080909
PubChem SID
162245374
24857131
24889837
PubChem CID
71311506

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71311506 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.6205  LogD (pH = 7.4) 14.6205 
Log P 14.6205  Molar Refractivity 196.4694 cm3
Polarizability 79.16857 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-157 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -140°, c = 1 in methylene chloride expand Show data source
MSDS Link
Download expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Grade
for NMR spectroscopy expand Show data source
puriss. p.a. expand Show data source
Empirical Formula (Hill Notation)
C42H42EuF21O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 283797 external link
Packaging
1 g in glass bottle
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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