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

• ChemBase ID: 141814
• Molecular Formular: C8H11N5
• Molecular Mass: 177.20644
• Monoisotopic Mass: 177.10144538
• SMILES: CCn1cc[n+](c1)C.C(#N)[N-]C#N
• Canonical SMILES: CCn1cc[n+](c1)C.N#C[N-]C#N
• InChI: InChI=1S/C6H11N2.C2N3/c1-3-8-5-4-7(2)6-8;3-1-5-2-4/h4-6H,3H2,1-2H3;/q+1;-1
• InChIKey: MKHFCTXNDRMIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium; dicyanoazanide
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium; dicyanoazanide
• Synonyms: Basionics® VS 03; EMIM DCA; 1-Ethyl-3-methylimidazolium dicyanamide; 1-乙基-3-甲基咪唑二氨腈

Database IDs

• CAS Number: 370865-89-7
• MDL Number: MFCD08276373
• PubChem SID: 24845075; 162236048
• PubChem CID: 11159638

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

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (metals basis); ≥98.5% (HPLC/T); 98%
• Grade: produced by BASF
• Impurities: ≤0.5% water; ≤1.0% water
• Empirical Formula (Hill Notation): C8H11N5

DETAILS

Sigma Aldrich - 713384

Packaging
1 kg in glass bottle
100 g in glass bottle
Legal Information
Basionics is a registered trademark of BASF SE
Protocols & Applications
Ionic Liquids for Energy Storage Applications