tetrairon(3+) ion tri(phosphonatooxy)phosphonate

• ChemBase ID: 109476
• Molecular Formular: Fe4O21P6
• Molecular Mass: 745.209966
• Monoisotopic Mass: 745.4755268
• SMILES: [Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-]
• Canonical SMILES: [O-]P(=O)(OP(=O)([O-])[O-])[O-].[O-]P(=O)(OP(=O)([O-])[O-])[O-].[O-]P(=O)(OP(=O)([O-])[O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
• InChI: InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12
• InChIKey: CADNYOZXMIKYPR-UHFFFAOYSA-B

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrairon(3+) ion tri(phosphonatooxy)phosphonate
• IUPAC Traditional name: tetraferric iron tridiphosphate; tetrairon(3+) ion tridiphosphate
• Synonyms: FERRIC PYROPHOSPHATE; Iron(III) pyrophosphate; 焦磷酸 铁(III) 盐; 焦磷酸铁; 焦磷酸铁(III)

Database IDs

• CAS Number: 10058-44-3
• EC Number: 233-190-0
• MDL Number: MFCD00016091
• PubChem SID: 24898774; 162095142
• PubChem CID: 24877

CALCULATED PROPERTIES

• Acid pKa: 1.7026764
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.934867
• LogD (pH = 7.4): -6.883358
• Log P: -1.4419023
• Molar Refractivity: 21.038 cm^3
• Polarizability: 10.301113 Å^3
• Polar Surface Area: 135.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: soluble crystals

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Iron content, 10.5-12.5%

DETAILS

Sigma Aldrich - P6526

包装
100, 500 g in glass bottle