λ2-iron(2+) ion ethane-1,2-diamine tetrahydrate dihydrogen sulfate

• ChemBase ID: 144955
• Molecular Formular: C2H18FeN2O12S2
• Molecular Mass: 382.14552
• Monoisotopic Mass: 381.96505353
• SMILES: C(CN)N.O.O.O.O.OS(=O)(=O)[O-].OS(=O)(=O)[O-].[Fe+2]
• Canonical SMILES: [O-]S(=O)(=O)O.[O-]S(=O)(=O)O.NCCN.O.O.O.O.[Fe+2]
• InChI: InChI=1S/C2H8N2.Fe.2H2O4S.4H2O/c3-1-2-4;;2*1-5(2,3)4;;;;/h1-4H2;;2*(H2,1,2,3,4);4*1H2/q;+2;;;;;;/p-2
• InChIKey: GAGUCKQNZZFVCU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion ethane-1,2-diamine tetrahydrate dihydrogen sulfate
• IUPAC Traditional name: λ^2-iron(2+) ion ethylenediamine tetrahydrate dihydrogensulfate
• Synonyms: Ferrous ethylenediammonium sulfate tetrahydrate; Iron(II) ethylenediammonium sulfate tetrahydrate; 乙二胺硫酸亚铁 四水合物; 乙烯基硫酸氢二铵亚铁四水 四水合物

Database IDs

• CAS Number: 34962-29-3
• EC Number: 264-357-6
• MDL Number: MFCD00149220
• PubChem SID: 24865964; 162239167; 24868468
• PubChem CID: 71311134

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 12.6491 cm^3
• Polarizability: 6.158906 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (RT); 98%
• Grade: purum
• Linear Formula: FeSO4 · NH3CH2CH2NH3SO4 · 4H2O

DETAILS

Sigma Aldrich - 414913

Packaging
25, 100 g in glass bottle