potassium cyanosulfanide

• ChemBase ID: 129086
• Molecular Formular: CKNS
• Molecular Mass: 97.1807
• Monoisotopic Mass: 96.93885169
• SMILES: C(#N)[S-].[K+]
• Canonical SMILES: [S-]C#N.[K+]
• InChI: InChI=1S/CHNS.K/c2-1-3;/h3H;/q;+1/p-1
• InChIKey: ZNNZYHKDIALBAK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium cyanosulfanide
• IUPAC Traditional name: potassium thiocyanate
• Synonyms: Potassium sulfocyanate; Potassium isothiocyanate; Potassium thiocyanide Potassium rhodanide; Potassium thiocyanate; Potassium thiocyanate, 0.1N Standardized Solution; Potassium thiocyanate, ACS; Potassium rhodanide; Potassium thiocyanate; 硫氰酸钾, 0.1N标准溶液; 硫氰酸钾, ACS; 硫氰酸钾

Database IDs

• CAS Number: 333-20-0
• EC Number: 206-370-1
• MDL Number: MFCD00011413
• Beilstein Number: 3594799
• Merck Index: 147691
• PubChem SID: 162223385
• PubChem CID: 516872
• CHEBI ID: 30951
• Chemspider ID: 9150
• Unique Ingredient Identifier: TM7213864A
• Wikipedia Title: Potassium_thiocyanate

CALCULATED PROPERTIES

• Log P: 0.5057529
• Molar Refractivity: 16.0894 cm^3
• Polarizability: 5.888356 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 0.49709612
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.6371734
• LogD (pH = 7.4): -0.63722837

PROPERTIES

Physical Property

• Solubility: 177 g/100 mL (0 °C) ; 217 g/100 mL (20 °C) in water; 21.0 g/100 mL in acetone; Soluble in water, acetone, and alcohol. When dissolved in its own weight of water, the temperature drops ≈30
• Apperance: Colorless deliquescent crystals; Crystalline; Liquid
• Melting Point: 172-175°C; 173.2°C
• Boiling Point: 500 °C (decomp); 500°C dec.
• Density: 1.886 g/cm^3; 1.89
• Odor: Odorless

Safety Information

• Storage Warning: Moisture & Light Sensitive
• RTECS: XL1925000
• European Hazard Symbols: X
• Risk Statements: 20/21/22-32-52/53; R20/21/22 R32 R52/53
• Safety Statements: 13-36/37-46-61; S2 S13 S61
• TSCA Listed: 是
• EU Index: 615-004-00-3
• GHS Pictograms: GHS07
• NFPA704:
  

  0

  3

  0
• LD50: 854 mg/kg
• GHS Hazard statements: H302; H302-H312-H332-H412
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A; P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 98%; 98.5% min

REFERENCES

• Reaction with primary amine hydrohalide salts provides a useful synthesis of N-substituted and N,N'-disubstituted thioureas: Synthesis, 1569 (2000).