{[(cyanosulfanyl)bario]sulfanyl}carbonitrile hydrate

• ChemBase ID: 147684
• Molecular Formular: C2H2BaN2OS2
• Molecular Mass: 271.50708
• Monoisotopic Mass: 271.86610169
• SMILES: C(#N)S[Ba]SC#N.O
• Canonical SMILES: N#CS[Ba]SC#N.O
• InChI: InChI=1S/2CHNS.Ba.H2O/c2*2-1-3;;/h2*3H;;1H2/q;;+2;/p-2
• InChIKey: RPIMIEHGCRZMML-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(cyanosulfanyl)bario]sulfanyl}carbonitrile hydrate
• IUPAC Traditional name: [(cyanosulfanyl)bario]sulfanylcarbonitrile hydrate
• Synonyms: Barium thiocyanate hydrate; 硫氰酸钡 水合物

Database IDs

• CAS Number: 336879-43-7
• EC Number: 218-245-9
• MDL Number: MFCD10567420
• PubChem SID: 162241871; 24860615
• PubChem CID: 516873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8092
• LogD (pH = 7.4): 0.8092
• Log P: 0.8092
• Molar Refractivity: 28.8982 cm^3
• Polarizability: 15.955094 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1564
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-32-52/53
• Safety Statements: 13-36/37-46-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H412
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1564 6.1/PG 3
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Linear Formula: Ba(SCN)2 · xH2O

DETAILS

Sigma Aldrich - 339156

Packaging
10 g in glass bottle