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

• ChemBase编号: 99292
• 分子式: C6H13B2F9N2O
• 平均质量: 321.7878488
• 单一同位素质量: 322.10702783
• SMILES: [N+]12(F)CC[N+](O)(CC1)CC2.[B-](F)(F)(F)F.[B-](F)(F)(F)F
• Canonical SMILES: O[N+]12CC[N+](CC1)(CC2)F.F[B-](F)(F)F.F[B-](F)(F)F
• InChI: InChI=1S/C6H13FN2O.2BF4/c7-8-1-4-9(10,5-2-8)6-3-8;2*2-1(3,4)5/h10H,1-6H2;;/q+2;2*-1
• InChIKey: DRMMNFGYCLJZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium; bis(tetrafluoroboranuide); 1-fluoro-4-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium; bis(tetrafluoroboranuide)
• IUPAC传统名: 4-fluoro-1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium ditetrafluoroborate; 1-fluoro-4-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium ditetrafluoroborate
• 别名: 1-氟-4-羟基-1,4-重氮化二环2.2.2辛烷双(四氟硼酸盐); 氧化铝负载的 1-氟-4-羟基-1,4-重氮双环[2,2,2]辛烷双(四氟硼酸盐); Accufluor NFTh?; 1-Fluoro-4-hydroxy-1,4-diazoniabicyclo[2,2,2]octane bis(tetrafluoroborate), 50% on alumina; 1-Fluoro-4-hydroxy-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate); Accufluor NFTh; Accufluor™ NFTh; Accufluor™; 1-Fluoro-4-hydroxy-1,4-diazoniabicyclo[2,2,2]octane bis(tetrafluoroborate) on aluminum oxide

登记号

• CAS号: 162241-33-0
• EC号: 418-330-2
• MDL号: MFCD00467883
• Beilstein号: 8369351
• PubChem SID: 162085573; 24870642
• PubChem CID: 2737329

理论计算性质

• Acid pKa: 13.826999
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.9907529
• LogD (pH = 7.4): -1.9907389
• Log P: -2.0762982
• 摩尔折射率: 39.3391 cm^3
• 极化性: 13.762018 Å^3
• 极化表面积: 20.23 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: 120(dec.)°C
• 密度: 3.5-4

安全信息

• 保存注意事项: Harmful/Corrosive
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): III
• 危险公开号: 22-41-43-48/22-50/53; 22-41-43-48/22-51/53
• 安全公开号: 22-26-36/37/39-61; 26-36/37/39-61
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H302-H317-H318-H373-H410; H318-H373-H302-H317-H411-H401
• GHS警示性声明: P260-P261-P305+P351+P338-P302+P352-P321-P501A; P273-P280-P305 + P351 + P338-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥95.0% (T); ca 45-50% w/w on alumina

详细说明

Apollo Scientific Ltd - PC6854

Call for technical literature. Fluorinating agent: active fluorine 59mg/g N-F compound.(AccufluorR NFTH - Registered trademark of Allied Signal)

Sigma Aldrich - 47015

Other Notes
选择性氟化剂1,2
包装
5, 25 g in poly bottle
法律信息
Accufluor 商标 Honeywell International, Inc.

参考文献

• AccuFluor is a registered trademark of AlliedSignal Inc.
• Versatile, reactive electrophilic fluorinating agent which can be used in water or organic solvents. A variety of substrates such as ketones: Tetrahedron Lett., 37, 3591 (1996), aromatics and enol ethers or enol esters, including steroidal derivatives, can be fluorinated successfully under mild conditions: Tetrahedron Lett., 40, 2673 (1999):
  
• Active methylene compounds (?-diketonesand?-keto esters) are fluorinated in good yield in the presence of zinc chloride and imidazole or collidine. In the presence of water or alcohols, alkenes undergo hydroxy- or alkoxyfluorination to give fluorohydrin derivatives: Tetrahedron Lett., 36, 6769 (1995); 40, 2673 (1999).