barium(2+) ion tetracyanoplatinumdiuide hydrate

• ChemBase ID: 137797
• Molecular Formular: C4H2BaN4OPt
• Molecular Mass: 454.48988
• Monoisotopic Mass: 454.8928987
• SMILES: C(#N)[Pt-2](C#N)(C#N)C#N.O.[Ba+2]
• Canonical SMILES: N#C[Pt-2](C#N)(C#N)C#N.O.[Ba+2]
• InChI: InChI=1S/4CN.Ba.H2O.Pt/c4*1-2;;;/h;;;;;1H2;/q;;;;+2;;-2
• InChIKey: BBYLKQFCIDTBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion tetracyanoplatinumdiuide hydrate
• IUPAC Traditional name: barium(2+) ion tetracyanoplatinumdiuide hydrate
• Synonyms: Barium tetracyanoplatinate(II) hydrate; Tetrakis(cyano-κC)platinate barium hydrate; 四氰基铂(II)酸钡 水合物

Database IDs

• CAS Number: 699012-72-1
• EC Number: 209-238-1
• MDL Number: MFCD00674073
• PubChem SID: 24870006; 162232058; 24877691
• PubChem CID: 71310078

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4096
• LogD (pH = 7.4): -0.4096
• Log P: -0.4096
• Molar Refractivity: 26.6224 cm^3
• Polarizability: 15.959178 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 °C (dec.)(lit.); 100 °C(lit.)
• Density: 3.05 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1588
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H332
• RID/ADR: UN 1588 6.1/PG 2

Product Information

• Purity: 99.9%; 99.99%
• Linear Formula: BaPt(CN)4 · xH2O

DETAILS

Sigma Aldrich - 462780

Packaging
1 g in glass bottle