iron(3+) ion tris(propan-2-olate)

• ChemBase ID: 303688
• Molecular Formular: C9H21FeO3
• Molecular Mass: 233.10624
• Monoisotopic Mass: 233.08400703
• SMILES: CC(C)[O-].CC(C)[O-].CC(C)[O-].[Fe+3]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[Fe+3]
• InChI: InChI=1S/3C3H7O.Fe/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1;+3
• InChIKey: QUHDSMAREWXWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tris(propan-2-olate)
• IUPAC Traditional name: iron(3+) ion tris(propan-2-olate)
• Synonyms: Iron triisopropoxide; Iron(III) isopropoxide; 异丙氧基铁(III)

Database IDs

• CAS Number: 14995-22-3
• MDL Number: MFCD00070436

CALCULATED PROPERTIES

• Acid pKa: 17.262587
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2548059
• LogD (pH = 7.4): 0.25480592
• Log P: 0.25480592
• Molar Refractivity: 27.979 cm^3
• Polarizability: 6.5838666 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid, Packaged under Argon; Solid mass, Ampouled under argon
• Boiling Point: 82°C
• Flash Point: 12°C(54°F)
• Density: 0.79

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1219; UN3181
• Hazard Class: 3; 4.1
• Packing Group: II; III
• Risk Statements: 11-36/37/38; 11-36/38-67
• Safety Statements: 16-26-37
• TSCA Listed: 否; 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H336; H228-H315-H319-H335
• GHS Precautionary statements: P210-P280G-P305+P351+P338; P210-P280G-P305+P351+P338-P337+P313

Product Information

• Purity: 2.5% w/v in isopropanol; 98%