(acetyloxy)bario acetate

• ChemBase ID: 151506
• Molecular Formular: C4H6BaO4
• Molecular Mass: 255.41504
• Monoisotopic Mass: 255.93185567
• SMILES: CC(=O)O[Ba]OC(=O)C
• Canonical SMILES: CC(=O)O[Ba]OC(=O)C
• 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: (acetyloxy)bario acetate
• IUPAC Traditional name: barium acetate
• Synonyms: Barium acetate; 乙酸钡

Database IDs

• CAS Number: 543-80-6
• EC Number: 208-849-0
• MDL Number: MFCD00012447
• Beilstein Number: 3693411
• PubChem SID: 24855494; 24854631; 162245659
• PubChem CID: 521500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3134
• LogD (pH = 7.4): -0.3134
• Log P: -0.3134
• Molar Refractivity: 23.4322 cm^3
• Polarizability: 15.544096 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder or crystals; white powder
• pH: 6.5-8.5 (25 °C, 50 mg/mL in H2O); 7.0-8.5 (25 °C, 50 mg/mL in H2O)

Safety Information

• RTECS: AF4550000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28
• 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% (KT); ≥99.0%; ≥99.0% (KT); 99%; 99.0-102.0% (ACS specification); 99.999% trace metals basis
• Grade: ACS reagent; JIS special grade; puriss. p.a.; purum p.a.
• Impurities: ≤0.005% oxidizers; ≤0.01% insolubles
• Cation Traces: Ca: ≤0.05%; Ca: ≤10 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤0.001%; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; heavy metals (as Pb): ≤5 ppm; K: ≤0.003%; K: ≤100 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤0.005%; Na: ≤100 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤0.2%; Sr: ≤2000 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤0.001%; chloride (Cl-): ≤5 mg/kg; chloride (Cl-): ≤50 mg/kg
• Linear Formula: (CH3COO)2Ba

DETAILS

Sigma Aldrich - 255912

Packaging
10, 50 g in poly bottle

Sigma Aldrich - 243671

Packaging
100, 500 g in poly bottle