tetrapotassium hexacyanoirontetrauide trihydrate

• ChemBase ID: 135881
• Molecular Formular: C6H6FeK4N6O3
• Molecular Mass: 428.34436903
• Monoisotopic Mass: 427.86003133
• SMILES: [13C](#N)[Fe-4]([13C]#N)([13C]#N)([13C]#N)([13C]#N)[13C]#N.O.O.O.[K+].[K+].[K+].[K+]
• Canonical SMILES: N#[13C][Fe-4]([13C]#N)([13C]#N)([13C]#N)([13C]#N)[13C]#N.O.O.O.[K+].[K+].[K+].[K+]
• InChI: InChI=1S/6CN.Fe.4K.3H2O/c6*1-2;;;;;;;;/h;;;;;;;;;;;3*1H2/q;;;;;;-4;4*+1;;;/i6*1+1
• InChIKey: NRYOVBQTVIWDNU-NSNQEQAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapotassium hexacyanoirontetrauide trihydrate
• IUPAC Traditional name: tetrapotassium ferrocyanide trihydrate
• Synonyms: Potassium ferrocyanide-13C6; Potassium hexacyanoferrate(II)-13C6 trihydrate

Database IDs

• MDL Number: MFCD19704782
• PubChem SID: 162230152
• PubChem CID: 71309461

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: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• German water hazard class: 2
• Risk Statements: 32
• Safety Statements: 22-24/25

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 428.28 by atom % calculation
• Linear Formula: K4Fe(13CN)6 · 3H2O

DETAILS

Sigma Aldrich - 736716

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.