1-methyl-3-[9-(1-methyl-1H-imidazol-3-ium-3-yl)nonyl]-1H-imidazol-3-ium difluoride

• ChemBase ID: 157115
• Molecular Formular: C17H30F2N4
• Molecular Mass: 328.4437064
• Monoisotopic Mass: 328.24385342
• SMILES: Cn1cc[n+](c1)CCCCCCCCC[n+]1ccn(c1)C.[F-].[F-]
• Canonical SMILES: Cn1cc[n+](c1)CCCCCCCCC[n+]1ccn(c1)C.[F-].[F-]
• InChI: InChI=1S/C17H30N4.2FH/c1-18-12-14-20(16-18)10-8-6-4-3-5-7-9-11-21-15-13-19(2)17-21;;/h12-17H,3-11H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: YMNURGCJHNGKHR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[9-(1-methyl-1H-imidazol-3-ium-3-yl)nonyl]-1H-imidazol-3-ium difluoride
• IUPAC Traditional name: 3-methyl-1-[9-(3-methylimidazol-1-ium-1-yl)nonyl]imidazol-1-ium difluoride
• Synonyms: 1,9-Nonanediyl-bis(3-methylimidazolium) difluoride solution; 1,9-壬烷二基-双(3-甲基咪唑鎓)二氟 溶液

Database IDs

• CAS Number: 1245190-21-9
• MDL Number: MFCD16652521
• PubChem SID: 162251252
• PubChem CID: 71312399

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -4.311112
• LogD (pH = 7.4): -4.311112
• Log P: -4.311112
• Molar Refractivity: 88.2514 cm^3
• Polarizability: 33.996437 Å^3
• Polar Surface Area: 17.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 2
• Risk Statements: 10-23/24/25-39/23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H331-H370
• GHS Precautionary statements: P260-P280-P301 + P310-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% (HPLC)
• Concentration: 0.005 M in methanol: water (1:1)
• Suitability: suitable for LC-MS
• Impurities: ≤100 mg/kg acetate
• Antion Traces: bromide (Br-): ≤15 mg/kg; chloride (Cl-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C17H30F2N4