ammonium cyanosulfanide

• ChemBase ID: 105727
• Molecular Formular: CH4N2S
• Molecular Mass: 76.12086
• Monoisotopic Mass: 76.00951914
• SMILES: [NH4+].[S-]C#N
• Canonical SMILES: [S-]C#N.[NH4+]
• InChI: InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3
• InChIKey: SOIFLUNRINLCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium cyanosulfanide
• IUPAC Traditional name: ammonium thiocyanate
• Synonyms: Ammonium thiocyanate; Ammonium thiocyanate, 0.1N Standardized Solution; Ammonium sulfocyanide; Thiocyanic acid ammonium salt; Ammonium thiocyanate, ACS; Ammonium rhodanide; AMMONIUM THIOCYANATE ACS REAGENT GRADE; AMMONIUM THIOCYANATE; 硫氰酸铵; 硫氰酸铵, 0.1N 标准溶液; 硫氰酸铵, ACS

Database IDs

• CAS Number: 1762-95-4
• EC Number: 217-175-6
• MDL Number: MFCD00011428
• Beilstein Number: 3595135
• Merck Index: 14561
• PubChem SID: 162092575
• PubChem CID: 15666
• CHEBI ID: 30465
• Chemspider ID: 14901
• Wikipedia Title: Ammonium_thiocyanate

CALCULATED PROPERTIES

• Acid pKa: 0.49709612
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.6371734
• LogD (pH = 7.4): -0.63722837
• 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

PROPERTIES

Physical Property

• Solubility: 128 g/100 mL (0 °C) in water; soluble in liquid ammonia, alcohol, acetone; Soluble in water, ethanol, methanol, ammonia, and acetone. Practically insoluble in CHCl3 and ethyl acetate.
• Apperance: Colorless hygroscopic crystalline solid; Crystalline; Liquid
• Melting Point: 147-149°C; 149.5°C; ca. 150 °C
• Boiling Point: 170 °C (decomp)
• Density: 1.3 g/cm^3 at 20 °C; 1.305; 1.305 g/cm^3
• Vapor Pressure: < 1 hPa at 20 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Light Sensitive & Hygroscopic
• RTECS: XK7875000; XN6465000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 20/21/22-32-52/53; R:22-58-36/37/38
• Safety Statements: 13-36/37-46-61; S:25-26-36/37/39-61
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: 是
• GHS Pictograms: GHS06
• NFPA704:
  

  1

  2

  1
• GHS Hazard statements: H311-H302-H332-H402-H412
• GHS Precautionary statements: P261-P280-P361-P302+P352-P405-P501A

Product Information

• Purity: ≥97.5%; 95+%; 97%; 97.5% min; 98+%
• Grade: ACS; REAGENT

DETAILS

MP Biomedicals - 02193862

White powder

MP Biomedicals - 02193863

ACS Reagent Grade
Purity: >97.5%

REFERENCES

• In combination with CAN in t-butanol, epoxides are converted to thiiranes in high yield: Synthesis, 821 (1996). The same conversion can also be effected in the presence of SbCl₃ in acetonitrile: Indian J. Chem., 38B, 605 (1999). CAN also promotes the direct conversion of activated aryl systems, e.g. indoles, pyrroles and N,N-dialkylanilines to aryl thiocyanates: Tetrahedron Lett., 40, 1195 (1999).
• Thiocyanogen bromide can be generated in situ by reaction with bromine in acetic acid, e.g. in the thiocyanation of N,N-dimethylaniline to 4-N,N-dimethylaminophenylisothiocyanate: Org. Synth. Coll., 2, 574 (1943).
• Also useful for the conversion of arylamines to thioureas either indirectly via benzoyl isothiocyanate: Org. Synth. Coll., 3, 735 (1955), or directly, but in lower yield, by reaction of ammonium thiocyanate with the amine in the presence of HCl: Org. Synth. Coll., 4, 180 (1963).