iron(3+) ion tris(prop-2-enoate)

• ChemBase ID: 303642
• Molecular Formular: C9H9FeO6
• Molecular Mass: 269.00916
• Monoisotopic Mass: 268.97485051
• SMILES: C=CC(=O)[O-].C=CC(=O)[O-].C=CC(=O)[O-].[Fe+3]
• Canonical SMILES: C=CC(=O)[O-].C=CC(=O)[O-].C=CC(=O)[O-].[Fe+3]
• InChI: InChI=1S/3C3H4O2.Fe/c3*1-2-3(4)5;/h3*2H,1H2,(H,4,5);/q;;;+3/p-3
• InChIKey: WNWBIDPJHFYYLM-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tris(prop-2-enoate)
• IUPAC Traditional name: iron(3+) ion triacrylate
• Synonyms: Iron(III) acrylate; 丙烯酸铁(III)

Database IDs

• CAS Number: 55488-18-1
• EC Number: 259-667-3
• MDL Number: MFCD00080380

CALCULATED PROPERTIES

• Acid pKa: 4.7158084
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.31655344
• LogD (pH = 7.4): -2.0941725
• Log P: 0.5329473
• Molar Refractivity: 28.1285 cm^3
• Polarizability: 6.463116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 190-200°C dec.

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 43
• Safety Statements: 24-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A

Product Information

• Purity: 96%