1,3-di-tert-butyl-4,5-dihydro-1H-imidazol-3-ium; tetrafluoroboranuide

• ChemBase编号: 97795
• 分子式: C11H23BF4N2
• 平均质量: 270.1183328
• 单一同位素质量: 270.18904203
• SMILES: [N+]1(=CN(CC1)C(C)(C)C)C(C)(C)C.[B-](F)(F)(F)F
• Canonical SMILES: CC(N1CC[N+](=C1)C(C)(C)C)(C)C.F[B-](F)(F)F
• InChI: InChI=1S/C11H23N2.BF4/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;2-1(3,4)5/h9H,7-8H2,1-6H3;/q+1;-1
• InChIKey: UWHWVDXEPKIADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-di-tert-butyl-4,5-dihydro-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC传统名: 1,3-di-tert-butyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
• 别名: 1,3-双(叔丁基)-4,5-二氢-1H-咪唑鎓四氟硼酸盐; N,N′-双(叔丁基)二氢咪唑鎓四氟硼酸盐; 1,3-二叔丁基咪唑鎓四氟硼酸盐; 1,3-Bis(tert-butyl)-4,5-dihydro-1H-imidazolium tetrafluoroborate; N,N′-Bis(tert-butyl)dihydroimidazolium tetrafluoroborate; 1,3-Di-tert-butylimidazolinium tetrafluoroborate; 1,3-Di(tert-butyl)-4,5-dihydro-1H-imidazol-3-ium tetrafluoroborate; N,N'-Bis(tert-butyl)dihydroimidazolium tetrafluoroborate; 1,3-Bis(tert-butyl)-1H-imidazolin-3-ium tetrafluoroborate

登记号

• CAS号: 137581-21-6
• MDL号: MFCD08276802
• PubChem SID: 162084344; 24884449
• PubChem CID: 499189

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.8259692
• LogD (pH = 7.4): -1.8259692
• Log P: -1.8259692
• 摩尔折射率: 68.8744 cm^3
• 极化性: 22.424889 Å^3
• 极化表面积: 6.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Moisture Sensitive/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C11H23N2 · BF4

详细说明

Sigma Aldrich - 659991

包装
1 g in glass bottle
Application

• Reactant for preparation of silver and rhodium complexes of stable monomeric imidazolidinylidenes
N-Heterocyclic Carbene Ligands