butyltrimethylazanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase编号: 141817
• 分子式: C9H18F6N2O4S2
• 平均质量: 396.3706392
• 单一同位素质量: 396.06121839
• SMILES: CCCC[N+](C)(C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)[N-]S(=O)(=O)C(F)(F)F.CCCC[N+](C)(C)C
• InChI: InChI=1S/C7H18N.C2F6NO4S2/c1-5-6-7-8(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H2,1-4H3;/q+1;-1
• InChIKey: XSGKJXQWZSFJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyltrimethylazanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC传统名: bistriflylimide anion; butyltrimethylazanium
• 别名: 丁基三甲基铵双(三氟甲磺酰)亚胺; Butyltrimethylammonium bis(trifluoromethylsulfonyl)imide

登记号

• CAS号: 258273-75-5
• MDL号: MFCD12761449
• Beilstein号: 9971934
• PubChem SID: 162236051
• PubChem CID: 12991988

理论计算性质

• Acid pKa: -0.54394513
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0732763
• LogD (pH = 7.4): 3.0732765
• Log P: 2.1652188
• 摩尔折射率: 31.3346 cm^3
• 极化性: 14.158181 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 24/25-34-51/53
• 安全公开号: 26-36/37/39-45-61
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥98.5% (T); 99%
• 杂质: ≤0.2% water
• 痕量阴离子: bromide (Br-): ≤25 mg/kg; chloride (Cl-): ≤25 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤25 mg/kg; phosphate (PO43-): ≤10 mg/kg; sulfate (SO42-): ≤25 mg/kg
• Empirical Formula (Hill Notation): C9H18F6N2O4S2

详细说明

Sigma Aldrich - 713007

包装
5, 50 g in poly bottle