trisodium pentacyanoirontriuide amine hydrate

• ChemBase ID: 139050
• Molecular Formular: C5H5FeN6Na3O
• Molecular Mass: 289.94711
• Monoisotopic Mass: 289.95672915
• SMILES: C(#N)[Fe-3](C#N)(C#N)(C#N)C#N.N.O.[Na+].[Na+].[Na+]
• Canonical SMILES: N#C[Fe-3](C#N)(C#N)(C#N)C#N.N.O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/5CN.Fe.H3N.3Na.H2O/c5*1-2;;;;;;/h;;;;;;1H3;;;;1H2/q;;;;;-3;;3*+1
• InChIKey: ZXAGDWCRTZDUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium pentacyanoirontriuide amine hydrate
• IUPAC Traditional name: trisodium pentacyanoirontriuide amine hydrate
• Synonyms: Sodium amminepentacyanoferrate(II); 氨五氰基亚铁酸三钠

Database IDs

• CAS Number: 122339-48-4
• MDL Number: MFCD00673730
• PubChem SID: 24861459; 162233301
• PubChem CID: 71310208

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1495
• LogD (pH = 7.4): -0.1495
• Log P: -0.1495
• Molar Refractivity: 33.278 cm^3
• Polarizability: 13.638733 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Impurities: ≤5% sodium nitroferricyanide
• Linear Formula: Na3[Fe(CN)5NH3] · xH2O