tris({2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethoxy})praseodymium

• ChemBase ID: 149084
• Molecular Formular: C36H42F9O6Pr
• Molecular Mass: 882.6083588
• Monoisotopic Mass: 882.19142004
• SMILES: C[C@@]12C([C@@H](/C(=C(\O[Pr](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[Pr](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.Pr/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: FCCKUPHNOGBUBW-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})praseodymium
• IUPAC Traditional name: tris({2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethoxy})praseodymium
• Synonyms: Pr(facam)3; Pr(tfc)3; Tris(3-trifluoroacetyl-d-camphorato)praseodym(III); Tris[3-(trifluoromethylhydroxymethylene)-d-camphorato]praseodymium(III); Praseodymium(III) tris[3-(trifluoromethylhydroxymethylene)-d-camphorate]; 三(3-三氟乙酰基-d-樟脑)镨(III); 三氟羟甲基烯镨

Database IDs

• CAS Number: 38053-99-5
• EC Number: 253-762-3
• MDL Number: MFCD00151064
• PubChem SID: 162243252; 24850379
• PubChem CID: 71311384

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: 68.625465 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 208-210 °C(lit.)
• Optical Rotation: [α]25/D +175°, c = 1.3 in chloroform

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C36H42F9O6Pr

DETAILS

Sigma Aldrich - 177709

Packaging
5 g in glass bottle