iron(3+) ion tribenzoate

• ChemBase ID: 107745
• Molecular Formular: C21H15FeO6
• Molecular Mass: 419.1852
• Monoisotopic Mass: 419.0218007
• SMILES: [Fe+3].[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1
• Canonical SMILES: [O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[Fe+3]
• InChI: InChI=1S/3C7H6O2.Fe/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3
• InChIKey: ITAUHKJMPRCVIH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tribenzoate
• IUPAC Traditional name: ferric iron tribenzoate
• Synonyms: FERRIC BENZOATE

Database IDs

• CAS Number: 14534-87-3
• EC Number: 238-566-8
• PubChem SID: 162093777
• PubChem CID: 161074

CALCULATED PROPERTIES

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 44.1513 cm^3
• Polarizability: 12.569108 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05204866

MP Biomedicals Rare Chemical collection