5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione

• ChemBase ID: 144803
• Molecular Formular: C6H5BiO7
• Molecular Mass: 398.0801
• Monoisotopic Mass: 397.9839255
• SMILES: C1C(=O)O[Bi]2OC(=O)CC1(C(=O)O2)O
• Canonical SMILES: O=C1O[Bi]2OC(=O)CC(C1)(O)C(=O)O2
• InChI: InChI=1S/C6H8O7.Bi/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3
• InChIKey: ANERHPOLUMFRDC-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione
• IUPAC Traditional name: 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione
• Synonyms: Bismuth citrate; Bismuth(III) citrate; 柠檬酸铋; 柠檬酸铋(III)

Database IDs

• CAS Number: 813-93-4
• EC Number: 212-390-1
• MDL Number: MFCD00050817
• PubChem SID: 162239015; 24871714
• PubChem CID: 16696198

CALCULATED PROPERTIES

• Acid pKa: 11.86321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3386002
• LogD (pH = 7.4): -0.33861494
• Log P: -1.0386
• Molar Refractivity: 32.8411 cm^3
• Polarizability: 22.202724 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 °C (dec.)(lit.)
• Density: 0.94 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99.99% trace metals basis
• Particle Size: -325 mesh
• Linear Formula: [O2CCH2C(OH)(CO2)CH2CO2]Bi

DETAILS

Sigma Aldrich - 480746

Packaging
100, 500 g in poly bottle