{[(cyanosulfanyl)calcio]sulfanyl}carbonitrile tetrahydrate

• ChemBase ID: 146862
• Molecular Formular: C2H8CaN2O4S2
• Molecular Mass: 228.30392
• Monoisotopic Mass: 227.95513973
• SMILES: C(#N)S[Ca]SC#N.O.O.O.O
• Canonical SMILES: N#CS[Ca]SC#N.O.O.O.O
• InChI: InChI=1S/2CHNS.Ca.4H2O/c2*2-1-3;;;;;/h2*3H;;4*1H2/q;;+2;;;;/p-2
• InChIKey: HOQNOUSJUGLELS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(cyanosulfanyl)calcio]sulfanyl}carbonitrile tetrahydrate
• IUPAC Traditional name: [(cyanosulfanyl)calcio]sulfanylcarbonitrile tetrahydrate
• Synonyms: Calcium thiocyanate tetrahydrate; 硫氰酸钙 四水合物

Database IDs

• CAS Number: 65114-14-9
• EC Number: 218-244-3
• MDL Number: MFCD00661118
• PubChem SID: 162241054; 24874092
• PubChem CID: 71311243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5092
• LogD (pH = 7.4): 0.5092
• Log P: 0.5092
• Molar Refractivity: 28.8982 cm^3
• Polarizability: 13.04525 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 42.5-46.5 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• 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 2811 6.1/PG 3
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Purity: 95%
• Linear Formula: Ca(SCN)2·4H2O

DETAILS

Sigma Aldrich - 520144

Packaging
100 g in glass bottle