barium(2+) ion bis(2,2,2-trifluoro-1-[(2Z)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethan-1-olate)

• ChemBase ID: 301849
• Molecular Formular: C24H28BaF6O4
• Molecular Mass: 631.7941392
• Monoisotopic Mass: 632.0944257
• SMILES: CC1(C2(C(=O)/C(=C(\[O-])/C(F)(F)F)/C1CC2)C)C.CC1(C2(C(=O)/C(=C(\[O-])/C(F)(F)F)/C1CC2)C)C.[Ba+2]
• Canonical SMILES: [O-]/C(=C/1\C(=O)C2(C(C1CC2)(C)C)C)/C(F)(F)F.[O-]/C(=C/1\C(=O)C2(C(C1CC2)(C)C)C)/C(F)(F)F.[Ba+2]
• InChI: InChI=1S/2C12H15F3O2.Ba/c2*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h2*6,17H,4-5H2,1-3H3;/q;;+2/p-2/b2*9-7-
• InChIKey: LGSBEDXATSQGDM-LHSHWCRNSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(2,2,2-trifluoro-1-[(2Z)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethan-1-olate)
• IUPAC Traditional name: barium(2+) ion bis(2,2,2-trifluoro-1-[(2Z)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethanolate)
• Synonyms: Barium D-3-trifluoroacetylcamphorate; D-3-三氟乙酰基樟脑酸钡

Database IDs

• CAS Number: 36539-57-8
• MDL Number: MFCD00213545

CALCULATED PROPERTIES

• Acid pKa: 5.328959
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6897817
• LogD (pH = 7.4): 1.0246516
• Log P: 3.0845084
• Molar Refractivity: 67.9185 cm^3
• Polarizability: 20.934448 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 286-288°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN1564
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 28
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A

REFERENCES

• Reagent for the preparation of rare earth chelates by exchange.