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

• ChemBase ID: 142892
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: c1c[n+](cn1CC#N)CC#N.[Cl-]
• Canonical SMILES: N#CCn1cc[n+](c1)CC#N.[Cl-]
• InChI: InChI=1S/C7H7N4.ClH/c8-1-3-10-5-6-11(7-10)4-2-9;/h5-7H,3-4H2;1H/q+1;/p-1
• InChIKey: PZSHHOPVYJHGQL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 934047-83-3
• MDL Number: MFCD09265193
• PubChem SID: 162237118; 24864258
• PubChem CID: 16212485

CALCULATED PROPERTIES

• Acid pKa: 9.523972
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.398053
• LogD (pH = 7.4): -4.401258
• Log P: -4.398012
• Molar Refractivity: 38.9805 cm^3
• Polarizability: 14.462491 Å^3
• Polar Surface Area: 56.39 Å^2
• Rotatable Bonds: 2
• 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: ≥98.5% (HPLC/T)
• Grade: purum
• Empirical Formula (Hill Notation): C7H7ClN4

DETAILS

Sigma Aldrich - 38904

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