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

• ChemBase ID: 300721
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: [n+]1(cn(cc1)C)CC.[S-]C#N
• Canonical SMILES: CC[n+]1ccn(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: 3-ethyl-1-methyl-1H-imidazol-3-ium; cyanosulfanide
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium thiocyanate
• Synonyms: 1-Ethyl-3-methylimidazolium thiocyanate

Database IDs

• CAS Number: 331717-63-6
• MDL Number: MFCD06798182

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: 12.755673 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
• Density: 1.14
• Refractive Index: n20/D 1.553

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-32-52/53
• Safety Statements: 9-36/37-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H402-H412
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%