bismuth(3+) ion bis(2-ethylhexanoate) propan-2-olate

• ChemBase ID: 303293
• Molecular Formular: C19H37BiO5
• Molecular Mass: 554.47448
• Monoisotopic Mass: 554.24449728
• SMILES: CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CC(C)[O-].[Bi+3]
• Canonical SMILES: [O-]C(C)C.CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.[Bi+3]
• InChI: InChI=1S/2C8H16O2.C3H7O.Bi/c2*1-3-5-6-7(4-2)8(9)10;1-3(2)4;/h2*7H,3-6H2,1-2H3,(H,9,10);3H,1-2H3;/q;;-1;+3/p-2
• InChIKey: SRJAWUMULFGGTP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bismuth(3+) ion bis(2-ethylhexanoate) propan-2-olate
• IUPAC Traditional name: bismuth(3+) ion bis(2-ethylhexanoate) propan-2-olate
• Synonyms: Bismuth 2-ethylhexano-isopropoxide; Bismuth 2-ethylhexanoate monoisopropoxide; 2-乙基己酸单异丙醇铋

Database IDs

• MDL Number: MFCD00210603

CALCULATED PROPERTIES

• Acid pKa: 5.144522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• Molar Refractivity: 51.0862 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); X
• UN Number: UN1219
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/38-63-67
• Safety Statements: 16-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Hazard statements: H225-H361-H315-H319-H336
• GHS Precautionary statements: P210-P280H-P305+P351+P338-P337+P313

Product Information

• Purity: 99.9% (metals basis), 5% w/v in isopropanol