1-fluoro-4-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium; bis(tetrafluoroboranuide)

• ChemBase编号: 143620
• 分子式: C7H15B2F9N2
• 平均质量: 319.8150288
• 单一同位素质量: 320.12776327
• SMILES: [B-](F)(F)(F)F.[B-](F)(F)(F)F.C[N+]12CC[N+](CC1)(CC2)F
• Canonical SMILES: C[N+]12CC[N+](CC1)(CC2)F.F[B-](F)(F)F.F[B-](F)(F)F
• InChI: InChI=1S/C7H15FN2.2BF4/c1-9-2-5-10(8,6-3-9)7-4-9;2*2-1(3,4)5/h2-7H2,1H3;;/q+2;2*-1
• InChIKey: IOFVFPDMQWZSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-fluoro-4-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium; bis(tetrafluoroboranuide)
• IUPAC传统名: 1-fluoro-4-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium ditetrafluoroborate
• 别名: 1-Fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octanebis(tetrafluoroborate); N-Fluoro-N′-methyl-triethylenediamine bis(tetrafluoroborate); Selectfluor® II reagent; 1-Fluoro-4-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium tetrafluoroborate

登记号

• CAS号: 159269-48-4
• MDL号: MFCD14156145
• PubChem SID: 162237838
• PubChem CID: 15252127

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -5.0287004
• LogD (pH = 7.4): -5.0287004
• Log P: -5.0287004
• 摩尔折射率: 52.0861 cm^3
• 极化性: 14.830501 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 225-231 °C

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 3088
• 德国WGK号: 3
• 联合国危险货物等级: 4.2
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 25-37/38-41
• 安全公开号: 26-39-45
• GHS危险品标识: GHS02; GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H252-H301-H315-H318-H335
• GHS警示性声明: P235 + P410-P261-P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 3088 4.2/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C7H15B2F9N2

详细说明

Sigma Aldrich - 716219

包装
5, 25, 100 g in poly bottle
Application

• Fluorinating agent1
法律信息
Selectfluor is a registered trademark of Air Products & Chemicals, Inc.