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123359-45-5 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})erbium

ChemBase ID: 138250
Molecular Formular: C42H42ErF21O6
Molecular Mass: 1209.0047472
Monoisotopic Mass: 1207.19489968
SMILES and InChIs

SMILES:
C[C@]12C([C@H](/C(=C(/O[Er](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[Er](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.Er/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:
NMDRGZSAQXRCOX-KVWXVHIISA-K

Cite this record

CBID:138250 http://www.chembase.cn/molecule-138250.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})erbium
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})erbium
Synonyms
Er(hfc)3
Erbium tris[3-(heptafluoropropylhydroxymethylene)-(-)-camphorate]
三[3-(七氟丙基羟基亚甲基)-(-)-樟脑酸]铒
CAS Number
123359-45-5
MDL Number
MFCD00074994
PubChem SID
162232507
24860087
PubChem CID
71310122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
332887 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310122 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 79.59247 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
140 °C(lit.) expand Show data source
Optical Rotation
[α]26/D -118°, c = 1.2 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
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C42H42ErF21O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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