1-butyl-1-[5-(1-butylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium difluoride

• ChemBase编号: 157493
• 分子式: C21H44F2N2
• 平均质量: 362.5842664
• 单一同位素质量: 362.34725586
• SMILES: CCCC[N+]1(CCCC1)CCCCC[N+]1(CCCC1)CCCC.[F-].[F-]
• Canonical SMILES: CCCC[N+]1(CCCCC[N+]2(CCCC)CCCC2)CCCC1.[F-].[F-]
• InChI: InChI=1S/C21H44N2.2FH/c1-3-5-14-22(18-10-11-19-22)16-8-7-9-17-23(15-6-4-2)20-12-13-21-23;;/h3-21H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: GRSUEZVLRWEKID-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1-butyl-1-[5-(1-butylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium difluoride
• IUPAC传统名: 1-butyl-1-[5-(1-butylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium difluoride
• 别名: 1,1′-二丁基-1,1′-戊二基-双-吡咯烷基二氟化物 溶液; 1,5-戊烷二基-双(1-丁基吡咯烷鎓)二氟化物 溶液; 1,1′-Dibutyl-1,1′-pentanediyl-bis-pyrrolidinium difluoride solution; 1,5-Pentanediyl-bis(1-butylpyrrolidinium) difluoride solution

登记号

• CAS号: 1245190-20-8
• MDL号: MFCD16875518
• PubChem SID: 162251630
• PubChem CID: 71312524

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -3.6345751
• LogD (pH = 7.4): -3.6345751
• Log P: -3.6345751
• 摩尔折射率: 126.7746 cm^3
• 极化性: 40.92809 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 12
• 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: 3
• 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; GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H301-H311-H318-H331-H370
• GHS警示性声明: P260-P280-P301 + P310-P305 + P351 + P338-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

• 浓度: 0.0025 M in methanol: water (1:1)
• 适用性: suitable for LC-MS
• 痕量阴离子: bromide (Br-): ≤25 mg/kg; chloride (Cl-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C21H44F2N2