(potassioselanyl)carbonitrile

• ChemBase ID: 148217
• Molecular Formular: CKNSe
• Molecular Mass: 144.0757
• Monoisotopic Mass: 144.88330169
• SMILES: C(#N)[Se][K]
• Canonical SMILES: [K][Se]C#N
• InChI: InChI=1S/CHNSe.K/c2-1-3;/h3H;/q;+1/p-1
• InChIKey: KYEKHFSRAXRJBR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (potassioselanyl)carbonitrile
• IUPAC Traditional name: potassioselanylcarbonitrile
• Synonyms: Selenocyanic acid potassium; Potassium selenocyanate; 硒氰酸钾

Database IDs

• CAS Number: 3425-46-5
• EC Number: 222-320-1
• MDL Number: MFCD00011366
• Beilstein Number: 3912121
• PubChem SID: 162242393; 24852939; 24871910
• PubChem CID: 4178000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4626
• LogD (pH = 7.4): -1.4626
• Log P: -1.4626
• Molar Refractivity: 19.7705 cm^3
• Polarizability: 5.6656337 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 100 °C; 147 °C

Safety Information

• RTECS: VT1400000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3283 6.1/PG 2

Product Information

• Purity: ≥99%; 97%
• Grade: reagent grade; ReagentPlus®
• Linear Formula: KSeCN

DETAILS

Sigma Aldrich - 216186

Application
Increasing interest in solid state NMR of heavy-metal nuclei results in the preparation of several Hg-thiocyanate and selenocyanate compounds as potential models. Bowmaker, G.A. et al. Inorg. Chem. 1998, 37, 1734.
Versatile reagent used in selenocyanation, cyclocondensation, and heterocyclization reactions.
Packaging
10, 50, 250 g in glass bottle
2.5 kg in glass bottle

Sigma Aldrich - 483699

Packaging
5, 25 g in glass bottle
Application
Increasing interest in solid state NMR of heavy-metal nuclei results in the preparation of several Hg-thiocyanate and selenocyanate compounds as potential models.1
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC