bismuth(3+) ion tris(2-ethylhexanoate)

• ChemBase ID: 303268
• Molecular Formular: C24H45BiO6
• Molecular Mass: 638.5909
• Monoisotopic Mass: 638.30201216
• SMILES: CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Bi+3]
• Canonical SMILES: CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.[Bi+3]
• InChI: InChI=1S/3C8H16O2.Bi/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
• InChIKey: NUMHJBONQMZPBW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bismuth(3+) ion tris(2-ethylhexanoate)
• IUPAC Traditional name: bismuth(3+) ion tris(2-ethylhexanoate)
• Synonyms: 2-Ethylhexanoic acid bismuth salt; Bismuth 2-ethylhexanoate; 2-乙基己酸铋

Database IDs

• CAS Number: 67874-71-9
• EC Number: 267-499-7
• MDL Number: MFCD00043803

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: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid; Viscous liquid

Safety Information

• European Hazard Symbols: X
• UN Number: UN1307
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20/21-38-63; 63
• Safety Statements: 25-36/37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Hazard statements: H226-H361-H312-H332-H315; H361
• GHS Precautionary statements: P280H; P280H-P262

Product Information

• Purity: 99.99+%, 70% w/v in xylene