λ2-iron(2+) ion but-2-enedioate

• ChemBase ID: 127862
• Molecular Formular: C4H2FeO4
• Molecular Mass: 169.90128
• Monoisotopic Mass: 169.93024604
• SMILES: [Fe+2].[O-]C(=O)/C=C/C(=O)[O-]
• Canonical SMILES: [O-]C(=O)/C=C/C(=O)[O-].[Fe+2]
• InChI: InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2
• InChIKey: PMVSDNDAUGGCCE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion but-2-enedioate; λ^2-iron(2+) ion (2E)-but-2-enedioate
• IUPAC Traditional name: λ^2-iron(2+) ion butenedioate; λ^2-iron(2+) ion fumarate
• Synonyms: Ferrous fumarate; Feostat; Iron(II) fumarate; Iron(II) fumarate; 延胡索酸亚铁(II)

Database IDs

• CAS Number: 141-01-5
• EC Number: 205-447-7
• MDL Number: MFCD00058315
• Merck Index: 144046
• PubChem SID: 162222179
• PubChem CID: 6433164
• ATC CODE: B03AA02
• CHEMBL: 1200640
• Chemspider ID: 10607713
• Wikipedia Title: Iron(II)_fumarate

CALCULATED PROPERTIES

• Acid pKa: 3.5457325
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1057482
• LogD (pH = 7.4): -6.3127127
• Log P: -0.04091433
• Molar Refractivity: 46.2812 cm^3
• Polarizability: 8.887442 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: slightly soluble in water
• Apperance: reddish-brown powder
• Melting Point: >300°C; 280°C
• Density: 2.435 g/cm^3 (20 °C); 2.44
• Odor: odorless

Safety Information

• RTECS: LT1950000
• European Hazard Symbols: X
• TSCA Listed: 是
• NFPA704:
  

  0

  1

  0
• LD50: 3850 mg/kg (oral, rat)

Product Information

• Purity: 94%