1-butyl-1-methylpyrrolidin-1-ium; dicyanoazanide

• ChemBase ID: 142899
• Molecular Formular: C11H20N4
• Molecular Mass: 208.3033
• Monoisotopic Mass: 208.16879666
• SMILES: CCCC[N+]1(CCCC1)C.C(#N)[N-]C#N
• Canonical SMILES: CCCC[N+]1(C)CCCC1.N#C[N-]C#N
• InChI: InChI=1S/C9H20N.C2N3/c1-3-4-7-10(2)8-5-6-9-10;3-1-5-2-4/h3-9H2,1-2H3;/q+1;-1
• InChIKey: LBHLGZNUPKUZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1-methylpyrrolidin-1-ium; dicyanoazanide
• IUPAC Traditional name: 1-butyl-1-methylpyrrolidin-1-ium; dicyanoazanide
• Synonyms: 1-Butyl-1-methylpyrrolidinium dicyanamide; 1-丁基-1-甲基吡咯烷二腈胺盐

Database IDs

• CAS Number: 370865-80-8
• MDL Number: MFCD08458923
• PubChem SID: 24873448; 162237125
• PubChem CID: 16213711

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.2424707
• LogD (pH = 7.4): -2.2424707
• Log P: -2.2424707
• Molar Refractivity: 57.3163 cm^3
• Polarizability: 18.064388 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (T)
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C11H20N4

DETAILS

Sigma Aldrich - 50893

Packaging
5, 50 g in glass bottle