barium(2+) ion ditrifluoroacetate

• ChemBase ID: 303800
• Molecular Formular: C4BaF6O4
• Molecular Mass: 363.3578192
• Monoisotopic Mass: 363.8753248
• SMILES: C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].[Ba+2]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[Ba+2]
• InChI: InChI=1S/2C2HF3O2.Ba/c2*3-2(4,5)1(6)7;/h2*(H,6,7);/q;;+2/p-2
• InChIKey: BQJILRFOGPBJQJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion ditrifluoroacetate
• IUPAC Traditional name: barium(2+) ion ditrifluoroacetate
• Synonyms: Barium trifluoroacetate hydrate; 三氟乙酸钡水合物

Database IDs

• MDL Number: MFCD00137143

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 24.491 cm^3
• Polarizability: 5.106112 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• 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: GHS07
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P264-P304+P340-P301+P312-P312-P501A