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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 38054-03-4
• EC Number: 253-764-4
• MDL Number: MFCD00151063
• PubChem SID: 24854235; 162240936
• PubChem CID: 71311236

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.6135
• LogD (pH = 7.4): 9.6135
• Log P: 9.6135
• Molar Refractivity: 168.4614 cm^3
• Polarizability: 69.51208 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 213 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +160.0°, c = 1 in methylene chloride

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: Yb(tfc)3

DETAILS

Sigma Aldrich - 237302

Application
Optically active NMR shift reagent
Packaging
5 g in glass bottle