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

• ChemBase ID: 146129
• Molecular Formular: C42H42EuF21O6
• Molecular Mass: 1193.7097472
• Monoisotopic Mass: 1194.18583668
• 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+;/m111./s1
• InChIKey: VGLKHVQPWGFXEG-NGFDQIBISA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tris({2,2,3,3,4,4,4-heptafluoro-1-[(1S,4R)-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-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]butoxy})europium
• Synonyms: Eu(hfc)3; Europium(III) tris[3-(heptafluoropropylhydroxymethylene)-d-camphorate]; Tris[3-(heptafluoropropylhydroxymethylene)-d-camphorato]europium(III); Europium tris[3-(heptafluoropropylhydroxymethylene)-(+)-camphorate]; Europium(III) tris[3-(heptafluoropropylhydroxymethylene)-d-camphorate]; 三[3-(七氟丙基羟亚甲基)-d-樟脑]合铕(III); 三[3-(七氟丙基羟亚甲基)-d-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)-d-樟脑酸]铕(III)

Database IDs

• CAS Number: 34788-82-4
• EC Number: 252-214-0
• MDL Number: MFCD00151059
• PubChem SID: 24889844; 162240328; 24850099
• PubChem CID: 71311206

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 14.6205
• LogD (pH = 7.4): 14.6205
• Log P: 14.6205
• Molar Refractivity: 196.4694 cm^3
• Polarizability: 79.16857 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~160 °C(lit.); 156-158 °C(lit.)
• Optical Rotation: [α]20/D +158.0°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Grade: for NMR spectroscopy; puriss. p.a.
• Empirical Formula (Hill Notation): C42H42EuF21O6

DETAILS

Sigma Aldrich - 164747

Application
For use as a Lanthanide shift reagent1
Optically active NMR shift reagent
Packaging
1, 5 g in glass bottle
100 mg in glass bottle

Sigma Aldrich - 93335

Other Notes
Chiral shift reagent for the determination of enantiomer ratios by NMR 1,2; Measurements in polar solvents3; For use as a Lanthanide shift reagent4
Packaging
1 g in glass bottle
250 mg in glass bottle