neodymium(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate

• ChemBase ID: 303335
• Molecular Formular: C15H7F18NdO8
• Molecular Mass: 801.4225376
• Monoisotopic Mass: 798.89307314
• SMILES: C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.C(=C(\[O-])/C(F)(F)F)\C(=O)C(F)(F)F.O.O.[Nd+3]
• Canonical SMILES: [O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.O.O.[Nd+3]
• InChI: InChI=1S/3C5H2F6O2.Nd.2H2O/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h3*1,12H;;2*1H2/q;;;+3;;/p-3/b3*2-1-
• InChIKey: MYBPRZIWAHWCLK-OHYMPEQPSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: neodymium(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate
• IUPAC Traditional name: neodymium(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate
• Synonyms: Neodymium(III) hexafluoro-2,4-pentanedionate dihydrate; 六氟-2,4-乙酰丙酮钕(III)二水合物

Database IDs

• CAS Number: 47814-18-6
• MDL Number: MFCD00167152

CALCULATED PROPERTIES

• Acid pKa: 3.7387822
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31378
• LogD (pH = 7.4): -1.2143137
• Log P: 2.0751166
• Molar Refractivity: 40.9013 cm^3
• Polarizability: 10.132205 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A