tetrairon(3+) ion tris(hexacyanoirontetrauide)

• ChemBase ID: 129155
• Molecular Formular: C18Fe7N18
• Molecular Mass: 859.2282
• Monoisotopic Mass: 859.59989459
• SMILES: [Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N
• Canonical SMILES: N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.[Fe+3].[Fe+3].[Fe+3].[Fe+3]
• InChI: InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3
• InChIKey: DNMNDNSFJMUUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrairon(3+) ion tris(hexacyanoirontetrauide)
• IUPAC Traditional name: tetrairon(3+) ion tris(ferrocyanide)
• Synonyms: Berlin blue; Ferric ferrocyanide; Ferric hexacyanoferrate; Iron(III) ferrocyanide; Iron(III) hexacyanoferrate(II); Parisian blue; Prussian blue; Prussian blue; Iron(III) ferrocyanide; 普鲁士蓝; 亚铁氰化铁(III)

Database IDs

• CAS Number: 14038-43-8
• EC Number: 237-875-5
• MDL Number: MFCD00135663
• PubChem SID: 162223452; 24854022
• PubChem CID: 2724251
• CHEBI ID: 30069
• ATC CODE: V03AB31
• CHEMBL: 1200325
• Chemspider ID: 20074656
• Gmelin ID: 1093743
• Unique Ingredient Identifier: TLE294X33A
• Wikipedia Title: Prussian_blue

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2594
• LogD (pH = 7.4): -0.2594
• Log P: -0.2594
• Molar Refractivity: 39.9336 cm^3
• Polarizability: 15.723072 Å^3
• Polar Surface Area: 142.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Blue opaque crystals
• Absorption Wavelength: λmax 694 nm

Safety Information

• RTECS: LJ8200000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Admin Routes: Oral

Product Information

• Linear Formula: Fe4[Fe(CN)6]3

DETAILS

Sigma Aldrich - 234125

Packaging
25 g in glass bottle