tribarium(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)

• ChemBase ID: 108621
• Molecular Formular: C12H10Ba3O14
• Molecular Mass: 790.1804
• Monoisotopic Mass: 791.722796
• SMILES: [Ba+2].[Ba+2].[Ba+2].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Ba+2].[Ba+2].[Ba+2]
• InChI: InChI=1S/2C6H8O7.3Ba/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
• InChIKey: PAVWOHWZXOQYDB-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: tribarium(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)
• IUPAC Traditional name: tribarium(2+) ion dicitrate; tribarium(2+) dicitrate
• Synonyms: Citric acid barium salt; Tribarium dicitrate heptahydrate; Barium citrate tribasic heptahydrate; BARIUM CITRATE; 枸橼酸钡 七水合物; 柠檬酸 钡盐; 柠檬酸钡 七水合物

Database IDs

• CAS Number: 6487-29-2
• EC Number: 208-140-6
• MDL Number: MFCD01862635
• Beilstein Number: 3924511
• PubChem SID: 162094171; 24847340
• PubChem CID: 9810971

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22; R:25
• Safety Statements: 28; S:28-36/37/39-45-53
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (calc. on dry substance, KT)
• Grade: puriss. p.a.
• Impurities: ≤0.01% insoluble matter in HCl
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤10 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5000 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤10 mg/kg; nitrate (NO3-): ≤20 mg/kg
• Linear Formula: Ba3(C6H5O7)2 · 7H2O

DETAILS

MP Biomedicals - 05208100

MP Biomedicals Rare Chemical collection