barium(2+) ion bis(3-methoxypropan-1-olate)

• ChemBase ID: 303576
• Molecular Formular: C8H18BaO4
• Molecular Mass: 315.55312
• Monoisotopic Mass: 316.02575606
• SMILES: COCCC[O-].COCCC[O-].[Ba+2]
• Canonical SMILES: [O-]CCCOC.[O-]CCCOC.[Ba+2]
• InChI: InChI=1S/2C4H9O2.Ba/c2*1-6-4-2-3-5;/h2*2-4H2,1H3;/q2*-1;+2
• InChIKey: XSLFOJXFFDQWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(3-methoxypropan-1-olate)
• IUPAC Traditional name: barium(2+) ion bis(3-methoxypropan-1-olate)
• Synonyms: Barium 1-methoxy-2-propoxide; 1-甲氧基-2-丙醇钡

Database IDs

• CAS Number: 130812-47-4
• MDL Number: MFCD00078021

CALCULATED PROPERTIES

• Acid pKa: 15.899731
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5055928
• LogD (pH = 7.4): -0.5055928
• Log P: -0.5055928
• Molar Refractivity: 34.7205 cm^3
• Polarizability: 9.14112 Å^3
• Polar Surface Area: 32.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Flash Point: 35°C(95°F)
• Density: 1.04

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2924
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20/22-34
• Safety Statements: 26-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Hazard statements: H314-H318-H226-H302-H332
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P302+P352-P310

Product Information

• Purity: 25% w/w in 1-methoxy-2-propanol