1-(3-cyanopropyl)-3-methyl-1H-imidazol-3-ium; dicyanoazanide

• ChemBase ID: 142678
• Molecular Formular: C10H12N6
• Molecular Mass: 216.24248
• Monoisotopic Mass: 216.11234441
• SMILES: C[n+]1ccn(c1)CCCC#N.C(#N)[N-]C#N
• Canonical SMILES: N#CCCCn1cc[n+](c1)C.N#C[N-]C#N
• InChI: InChI=1S/C8H12N3.C2N3/c1-10-6-7-11(8-10)5-3-2-4-9;3-1-5-2-4/h6-8H,2-3,5H2,1H3;/q+1;-1
• InChIKey: GPLYXNDEHINOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanopropyl)-3-methyl-1H-imidazol-3-ium; dicyanoazanide
• IUPAC Traditional name: 3-(3-cyanopropyl)-1-methylimidazol-1-ium; dicyanoazanide
• Synonyms: 1-Methyl-3-(3-cyanopropyl)imidazolium dicyanamide; 1-(3-Cyanopropyl)-3-methylimidazolium dicyanamide; 1-甲基-3-(3-氰丙基)咪唑鎓二氰胺; 1-(3-氰丙基)-3-咪唑鎓二氰胺

Database IDs

• CAS Number: 879866-74-7
• MDL Number: MFCD09265208
• PubChem SID: 24887080; 162236904
• PubChem CID: 16218524

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.4082704
• LogD (pH = 7.4): -3.4082704
• Log P: -3.4082704
• Molar Refractivity: 43.371 cm^3
• Polarizability: 16.363451 Å^3
• Polar Surface Area: 32.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.524

Safety Information

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

Product Information

• Purity: ≥98.5% (HPLC/T)
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C10H12N6

DETAILS

Sigma Aldrich - 76902

Application
Nitrile-functionalized ionic liquid showing superior characteristics in Suzuki and Stille coupling reactions1.
Packaging
5, 25 g in glass bottle