1-(3-cyanopropyl)pyridin-1-ium chloride

• ChemBase ID: 142898
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: c1cc[n+](cc1)CCCC#N.[Cl-]
• Canonical SMILES: N#CCCC[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C9H11N2.ClH/c10-6-2-5-9-11-7-3-1-4-8-11;/h1,3-4,7-8H,2,5,9H2;1H/q+1;/p-1
• InChIKey: VOKQCUHMWFKHFE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanopropyl)pyridin-1-ium chloride
• IUPAC Traditional name: 1-(3-cyanopropyl)pyridin-1-ium chloride
• Synonyms: 1-(3-Cyanopropyl)pyridinium chloride; 1-(3-氰丙基)氯化吡啶

Database IDs

• CAS Number: 820972-34-7
• MDL Number: MFCD09265187
• PubChem SID: 24847457; 162237124
• PubChem CID: 16211233

CALCULATED PROPERTIES

• Acid pKa: 19.632484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.1261888
• LogD (pH = 7.4): -3.1261888
• Log P: -3.1261888
• Molar Refractivity: 44.5748 cm^3
• Polarizability: 16.873344 Å^3
• Polar Surface Area: 27.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/38
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (T)
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C9H11ClN2

DETAILS

Sigma Aldrich - 12136

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