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

• ChemBase ID: 142893
• Molecular Formular: C10H15N5
• Molecular Mass: 205.2596
• Monoisotopic Mass: 205.13274551
• SMILES: CCCCn1cc[n+](c1)C.C(#N)[N-]C#N
• Canonical SMILES: CCCCn1cc[n+](c1)C.N#C[N-]C#N
• InChI: InChI=1S/C8H15N2.C2N3/c1-3-4-5-10-7-6-9(2)8-10;3-1-5-2-4/h6-8H,3-5H2,1-2H3;/q+1;-1
• InChIKey: ICIVTHOGIQHZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium; dicyanoazanide
• IUPAC Traditional name: 1-butyl-3-methylimidazolium; dicyanoazanide
• Synonyms: 1-Butyl-3-methylimidazolium dicyanamide; 1-n-Butyl-3-methylimidazolium dicyanamide; 1-丁基-3-甲基咪唑二氰胺盐

Database IDs

• CAS Number: 448245-52-1
• MDL Number: MFCD07784457
• PubChem SID: 24879249; 162237119
• PubChem CID: 11171745

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

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37-60; 26
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-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: ≥97.0% (HPLC); 97%
• Impurities: ≤0.2% water
• Empirical Formula (Hill Notation): C10H15N5

DETAILS

Sigma Aldrich - 55220

Packaging
5, 50 g in glass bottle