barium(2+) ion bis(2-methoxyethan-1-olate)

• ChemBase ID: 303575
• Molecular Formular: C6H14BaO4
• Molecular Mass: 287.49996
• Monoisotopic Mass: 287.99445593
• SMILES: COCC[O-].COCC[O-].[Ba+2]
• Canonical SMILES: [O-]CCOC.[O-]CCOC.[Ba+2]
• InChI: InChI=1S/2C3H7O2.Ba/c2*1-5-3-2-4;/h2*2-3H2,1H3;/q2*-1;+2
• InChIKey: XANLSKHNWPJDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(2-methoxyethan-1-olate)
• IUPAC Traditional name: barium(2+) ion bis(2-methoxyethanolate)
• Synonyms: Barium 2-methoxyethoxide; 2-甲氧基乙氧化钡

Database IDs

• CAS Number: 115503-13-4
• MDL Number: MFCD00673672

CALCULATED PROPERTIES

• Acid pKa: 15.122039
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5655526
• LogD (pH = 7.4): -0.5655526
• Log P: -0.5655526
• Molar Refractivity: 29.8551 cm^3
• Polarizability: 7.3166437 Å^3
• Polar Surface Area: 32.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN3274
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 60-61-10-20/21/22
• Safety Statements: 53-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Hazard statements: H360-H226-H302-H312-H332
• GHS Precautionary statements: P201-P308+P313

Product Information

• Purity: 99.5% (metals basis), 10% w/v in 2-methoxyethanol