(sodiosulfanyl)carbonitrile

• ChemBase ID: 130885
• Molecular Formular: CNNaS
• Molecular Mass: 81.07217
• Monoisotopic Mass: 80.96491429
• SMILES: C(#N)S[Na]
• Canonical SMILES: [Na]SC#N
• InChI: InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1
• InChIKey: VGTPCRGMBIAPIM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (sodiosulfanyl)carbonitrile
• IUPAC Traditional name: sodiosulfanylcarbonitrile
• Synonyms: Sodium isothiocyanate; Sodium rhodanate; Sodium rhodanide; Sodium sulfocyanate; Sodium thiocyanate; Additive Screening Solution 17/Fluka kit no 78374; Sodium rhodanide solution; Sodium thiocyanate solution; Sodium thiocyanate 2 M solution; 异硫氰酸钠; 硫代氰酸钠; 硫氰化钠; 硫氰酸钠; 硫氰化钠 溶液

Database IDs

• CAS Number: 540-72-7
• EC Number: 208-754-4
• MDL Number: MFCD00011123
• Beilstein Number: 3594965
• PubChem SID: 162225163; 24870444; 24855131; 24899763
• PubChem CID: 516871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.9954
• LogD (pH = 7.4): -0.9954
• Log P: -0.9954
• Molar Refractivity: 14.4491 cm^3
• Polarizability: 7.1813054 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287 °C (dec.)(lit.)

Safety Information

• RTECS: XL2275000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-32-52/53; 32
• 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; Eyeshields, Faceshields, Gloves
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.5% (calc. to the dried substance); ≥98.0%; ≥98.0% (on dried basis, AT); ≥99.0%; ≥99.99% trace metals basis; 98-102% (titration)
• Grade: ACS reagent; JIS special grade; purum; purum p.a.; SAJ first grade
• Impurities: <100 ppm total metallic impurities; ≤0.002% heavy metals (as Pb); ≤0.005% insolubles; ≤0.2% Na2CO3; ≤2.0% water (Karl Fischer)
• Cation Traces: As: ≤10 mg/kg; Ca: ≤200 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤2 ppm; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; heavy metals (as Pb): ≤5 ppm; heavy metals: ≤5 ppm; K: ≤2000 mg/kg; NH4+: ≤0.002%; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤0.01%; chloride (Cl-): ≤500 mg/kg; S2-: ≤0.001%; sulfate (SO42-): ≤0.01%; sulfate (SO42-): ≤300 mg/kg; sulfate (SO42-): ≤500 mg/kg
• Loss on Drying: ≤2% loss on drying, 105 °C
• Linear Formula: NaSCN
• Empirical Formula (Hill Notation): CNNaS

DETAILS

Sigma Aldrich - 467871

Packaging
50, 250 g in poly bottle

Sigma Aldrich - 71938

Other Notes
Inhibitor of human placental alkaline phosphatase but not of the intestinal isoenzyme1

Sigma Aldrich - S7757

包装
1 kg in poly bottle
250 g in poly bottle
3 kg in poly drum

Sigma Aldrich - 251410

Application
Undergoes nucleophilic substitution reactions with phase-transfer catalysts.1
Packaging
100, 500 g in poly bottle
2.5 kg in poly drum