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

• ChemBase编号: 157115
• 分子式: C17H30F2N4
• 平均质量: 328.4437064
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -4.311112
• LogD (pH = 7.4): -4.311112
• Log P: -4.311112
• 摩尔折射率: 88.2514 cm^3
• 极化性: 33.996437 Å^3
• 极化表面积: 17.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 23 °C; 73.4 °F

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 2
• 危险公开号: 10-23/24/25-39/23/24/25
• 安全公开号: 36/37-45
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H301-H311-H331-H370
• GHS警示性声明: P260-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥97.0% (HPLC)
• 浓度: 0.005 M in methanol: water (1:1)
• 适用性: suitable for LC-MS
• 杂质: ≤100 mg/kg acetate
• 痕量阴离子: bromide (Br-): ≤15 mg/kg; chloride (Cl-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C17H30F2N4