1-(3-cyanopropyl)-3-methyl-1H-imidazol-3-ium chloride

• ChemBase ID: 157335
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: C[n+]1ccn(c1)CCCC#N.[Cl-]
• Canonical SMILES: N#CCCCn1cc[n+](c1)C.[Cl-]
• InChI: InChI=1S/C8H12N3.ClH/c1-10-6-7-11(8-10)5-3-2-4-9;/h6-8H,2-3,5H2,1H3;1H/q+1;/p-1
• InChIKey: HGPSWUJKMXIBKA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanopropyl)-3-methyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 3-(3-cyanopropyl)-1-methylimidazol-1-ium chloride
• Synonyms: 1-Methyl-3-(3-cyanopropyl)imidazolium chloride; 1-(3-Cyanopropyl)-3-methylimidazolium chloride; 1-甲基-3-(3-氰丙基)氯化咪唑鎓; 1-(3-氰丙基)-3-甲基氯化咪唑鎓

Database IDs

• CAS Number: 683224-96-6
• MDL Number: MFCD09265183
• PubChem SID: 24845683; 162251472
• PubChem CID: 16211070

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

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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (elemental analysis, N); ≥98.5% (T)
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C8H12ClN3

DETAILS

Sigma Aldrich - 04124

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