sodium cyanosulfanide

• ChemBase ID: 129566
• Molecular Formular: CNNaS
• Molecular Mass: 81.07217
• Monoisotopic Mass: 80.96491429
• SMILES: [Na+].[S-]C#N
• Canonical SMILES: [S-]C#N.[Na+]
• InChI: InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1
• InChIKey: VGTPCRGMBIAPIM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium cyanosulfanide
• IUPAC Traditional name: sodium thiocyanate
• Synonyms: Sodium rhodanide; Sodium sulfocyanate; Sodium rhodanate; Thiocyanic acid, sodium salt; Sodium thiocyanate; Sodium thiocyanate, ACS; Sodium thiocyanate; 硫氰酸钠, ACS; 硫氰酸钠

Database IDs

• CAS Number: 540-72-7
• EC Number: 208-754-4
• MDL Number: MFCD00011123
• Beilstein Number: 3594965
• Merck Index: 149327
• PubChem SID: 162223856
• PubChem CID: 516871
• CHEBI ID: 30952
• CHEMBL: 1644028
• Chemspider ID: 10443
• Unique Ingredient Identifier: 5W0K9HKA05
• Wikipedia Title: Sodium_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: 139 g/100 mL (21 °C) in water; soluble in acetone, alcohols; Soluble in water, acetone, alcohol
• Apperance: Crystalline/Chunks; deliquescent colorless crystals
• Melting Point: 287°C; 287°C
• Density: 1.735 g/cm^3; 1.74
• Refractive Index: 1.545

Safety Information

• Storage Warning: Hygroscopic; Light Sensitive & Hygroscopic
• RTECS: XL2275000
• European Hazard Symbols: X
• Risk Statements: 20/21/22-32-52/53; R20/21/22, R32, R36, R37, R38
• Safety Statements: 13-36/37-46-61; S22, S26, S36
• TSCA Listed: 是
• EU Index: 615-004-00-3
• GHS Pictograms: GHS07
• NFPA704:
  

  0

  2

  0
• LD50: 764 mg/kg (oral, rat)
• GHS Hazard statements: H302-H312-H332-H412
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A

Product Information

• Purity: 96%; 98.0% min