1-butyl-3-methyl-1H-imidazol-3-ium; cyanosulfanide

• ChemBase ID: 142072
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: CCCCn1cc[n+](c1)C.C(#N)[S-]
• Canonical SMILES: CCCCn1cc[n+](c1)C.[S-]C#N
• InChI: InChI=1S/C8H15N2.CHNS/c1-3-4-5-10-7-6-9(2)8-10;2-1-3/h6-8H,3-5H2,1-2H3;3H/q+1;/p-1
• InChIKey: SIXHYMZEOJSYQH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium; cyanosulfanide
• IUPAC Traditional name: 1-butyl-3-methylimidazolium thiocyanate
• Synonyms: Basionics® VS 02; 1-Butyl-3-methyl-1H-imidazolium thiocyanate; 1-Butyl-3-methylimidazolium thiocyanate; 1-丁基-3-甲基-1H-咪唑鎓硫氰酸盐; 1-丁基-3-甲基咪唑鎓硫氰酸盐

Database IDs

• CAS Number: 344790-87-0
• MDL Number: MFCD06798181
• PubChem SID: 162236303; 24866437
• PubChem CID: 11424151

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.1459775
• LogD (pH = 7.4): -2.1459775
• Log P: -2.1459775
• Molar Refractivity: 42.7263 cm^3
• Polarizability: 16.443125 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Flash Point: 206 °C; 207 °C; 402.8 °F; 404 °F
• Density: 1.07 g/mL at 25 °C
• Refractive Index: n20/D 1.538

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-32-52/53
• Safety Statements: 13-36/37-46-61; 13-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H412
• GHS Precautionary statements: P273-P280
• RID/ADR: UN 2810 6.1/PG 3
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Purity: ≥95%
• Grade: BASF quality; for energy applications
• Impurities: ≤1% water; 0.7% water
• Antion Traces: chloride (Cl-): 0.24%
• Empirical Formula (Hill Notation): C9H15N3S

DETAILS

Sigma Aldrich - 724408

Application
Dye sensitized solar cell, capacitor technology, optical devices1,2
Packaging
5 g in glass bottle
Protocols & Applications
Ionic Liquids for Energy Storage Applications

Sigma Aldrich - 42254

General description
produced by Sigma-Aldrich, production and use of trademark licensed from BASF
Other Notes
prices for bulk quantities on request
Packaging
1 kg in glass bottle
100 g in glass bottle
Application
Basionic Ionic Liquids
Legal Information
Basionics is a registered trademark of BASF SE