barium(2+) ion diacetate

• ChemBase ID: 104127
• Molecular Formular: C4H6BaO4
• Molecular Mass: 255.41504
• Monoisotopic Mass: 255.93185567
• SMILES: [Ba+2].CC(=O)[O-].CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)C.[O-]C(=O)C.[Ba+2]
• InChI: InChI=1S/2C2H4O2.Ba/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
• InChIKey: ITHZDDVSAWDQPZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion diacetate
• IUPAC Traditional name: barium(2+) bis(acetate ion); barium(2+) ion diacetate
• Synonyms: Acetic acid barium salt; BARIUM ACETATE; Acetic Acid, Barium Salt; Barium Diacetate; Octan Barnaty; BARIUM ACETATE ACS REAGENT GRADE; Barium acetate; Barium acetate, ACS; Barium acetate, Puratronic®; 醋酸钡; 乙酸钡; 醋酸钡, ACS; 醋酸钡, Puratronic®

Database IDs

• CAS Number: 543-80-6
• EC Number: 208-849-0
• MDL Number: MFCD00012447
• Beilstein Number: 3693411
• Merck Index: 14965
• PubChem SID: 162091005; 24859208
• PubChem CID: 10980
• Chemspider ID: 10515
• Unique Ingredient Identifier: FBA31YJ60R
• Wikipedia Title: Barium_acetate

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 23.4808 cm^3
• Polarizability: 4.912116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 55.8 g/100 g of water at 0 °C
• Apperance: Crystalline; White solid
• Melting Point: Decomposes
• Boiling Point: N/A
• Density: 2.47; 2.47 g/cm^3; 2.470 g/ml
• pH: 7-8.5 (20 °C, 5%)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AF4550000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1564; UN1564
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2Z
• Risk Statements: 20/22; R:20/22
• Safety Statements: 28; S:28
• EU Classification: T5
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Hazardous on ingestion
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P264-P304+P340-P301+P312-P312-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99%; 99%; 99.0-102.0%; 99.999% (metals basis)
• Grade: ACS; ACS reagent; puriss. p.a.; REAGENT
• Impurities: ≤0.0005% heavy metals (as Pb); ≤0.025% KMnO4 red. matter (as HCOOH)
• Cation Traces: Ca: ≤20 mg/kg; Fe: ≤5 mg/kg; K: ≤30 mg/kg; Mg: ≤10 mg/kg; Na: ≤50 mg/kg; Sr: ≤2000 mg/kg
• Antion Traces: chloride (Cl-): ≤5 mg/kg; nitrate (NO3-): ≤20 mg/kg
• Linear Formula: (CH3COO)2Ba

DETAILS

MP Biomedicals - 02193870

ACS Reagent Grade
Purity: >99%