1,3-bis(3-cyanopropyl)-1H-imidazol-3-ium chloride

• ChemBase ID: 142886
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: c1c[n+](cn1CCCC#N)CCCC#N.[Cl-]
• Canonical SMILES: N#CCCCn1cc[n+](c1)CCCC#N.[Cl-]
• InChI: InChI=1S/C11H15N4.ClH/c12-5-1-3-7-14-9-10-15(11-14)8-4-2-6-13;/h9-11H,1-4,7-8H2;1H/q+1;/p-1
• InChIKey: ACFNVKKYJRDMAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(3-cyanopropyl)-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1,3-bis(3-cyanopropyl)imidazol-1-ium chloride
• Synonyms: 1,3-Bis(3-cyanopropyl)imidazolium chloride; 1,3-双(3-氰丙基)氯化咪唑鎓

Database IDs

• CAS Number: 813458-73-0
• MDL Number: MFCD09265191
• PubChem SID: 162237112; 24850270
• PubChem CID: 16211370

CALCULATED PROPERTIES

• Acid pKa: 19.317492
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.3466642
• LogD (pH = 7.4): -3.3466642
• Log P: -3.3466642
• Molar Refractivity: 57.8893 cm^3
• Polarizability: 21.802607 Å^3
• Polar Surface Area: 56.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (HPLC/T)
• Grade: purum
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C11H15ClN4

DETAILS

Sigma Aldrich - 16959

General description
Nitrile-functionalized ionic liquid showing superior characteristics in Suzuki and Stille coupling reactions1.