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

• ChemBase ID: 142076
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: CCn1cc[n+](c1)C.C(#N)[S-]
• Canonical SMILES: CCn1cc[n+](c1)C.[S-]C#N
• InChI: InChI=1S/C6H11N2.CHNS/c1-3-8-5-4-7(2)6-8;2-1-3/h4-6H,3H2,1-2H3;3H/q+1;/p-1
• InChIKey: VASPYXGQVWPGAB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium; cyanosulfanide
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium thiocyanate
• Synonyms: Basionics® VS 01; 1-Ethyl-3-methylimidazolium thiocyanate; 1-乙基-3-甲基咪唑硫氰酸盐

Database IDs

• CAS Number: 331717-63-6
• MDL Number: MFCD06798182
• PubChem SID: 24867192; 24846068; 162236307
• PubChem CID: 16211115

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.1130686
• LogD (pH = 7.4): -3.1130686
• Log P: -3.1130686
• Molar Refractivity: 33.6013 cm^3
• Polarizability: 12.75589 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -6 °C
• Refractive Index: n20/D 1.553
• Conductivity: ~20.2 mS/cm

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-32-52; 20/21/22-32-52/53
• Safety Statements: 13; 13-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Purity: ≥95%; ≥99.0% (T)
• Grade: for electrochemistry; produced by BASF
• Impurities: ≤0.1% water; ≤1% water
• Antion Traces: chloride (Cl-): ≤1%
• electrochemical window: -2.5-1.0 V
• Empirical Formula (Hill Notation): C7H11N3S

DETAILS

Sigma Aldrich - 43437

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