triamine bis[(carboxycarbonyl)oxy]ferrio hydrogen oxalate trihydrate

• ChemBase ID: 158759
• Molecular Formular: C6H18FeN3O15
• Molecular Mass: 428.06322
• Monoisotopic Mass: 428.00872939
• SMILES: C(=O)(C(=O)O[Fe](OC(=O)C(=O)O)OC(=O)C(=O)O)O.N.N.N.O.O.O
• Canonical SMILES: O=C(C(=O)O)O[Fe](OC(=O)C(=O)O)OC(=O)C(=O)O.N.N.N.O.O.O
• InChI: InChI=1S/3C2H2O4.Fe.3H3N.3H2O/c3*3-1(4)2(5)6;;;;;;;/h3*(H,3,4)(H,5,6);;3*1H3;3*1H2/q;;;+3;;;;;;/p-3
• InChIKey: LVWHKVQBJNDDEL-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: triamine bis[(carboxycarbonyl)oxy]ferrio hydrogen oxalate trihydrate
• IUPAC Traditional name: triamine bis[(carboxycarbonyl)oxy]ferrio hydrogen oxalate trihydrate
• Synonyms: Ammonium ferric oxalate; Iron ammonium oxalate; Ammonium iron(III) oxalate trihydrate; 草酸铁铵; 草酸高铁铵; 草酸铵铁盐 三水合物

Database IDs

• CAS Number: 13268-42-3
• EC Number: 220-952-2
• MDL Number: MFCD00150137
• PubChem SID: 24847515; 162252895
• PubChem CID: 71312679

CALCULATED PROPERTIES

• Acid pKa: 0.7967383
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -8.52346
• LogD (pH = 7.4): -8.926141
• Log P: 2.1106
• Molar Refractivity: 40.533 cm^3
• Polarizability: 20.49402 Å^3
• Polar Surface Area: 190.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.78 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 21/22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤1000 mg/kg
• Linear Formula: (NH4)3[Fe(C2O4)3] · 3H2O

DETAILS

Sigma Aldrich - 12302

Packaging
1 kg in poly bottle