1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ5,3-imidazol-1-ylium; tetrafluoroboranuide

• ChemBase编号: 140866
• 分子式: C21H27BF4N2
• 平均质量: 394.2570928
• 单一同位素质量: 394.22034215
• SMILES: [B-](F)(F)(F)F.Cc1cc(c(c(c1)C)N1CC[N+](=C1)c1c(cc(cc1C)C)C)C
• Canonical SMILES: F[B-](F)(F)F.Cc1cc(C)c(c(c1)C)N1CC[N+](=C1)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H27N2.BF4/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2-1(3,4)5/h9-13H,7-8H2,1-6H3;/q+1;-1
• InChIKey: VNRDQIOMNLIVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ^5,3-imidazol-1-ylium; tetrafluoroboranuide; 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ^5-imidazol-1-ylium; tetrafluoroboranuide
• IUPAC传统名: 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-1λ^5,3-imidazol-1-ylium tetrafluoroborate; 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-1λ^5-imidazol-1-ylium tetrafluoroborate
• 别名: 4,5-二氢-1,3-双(2,4,6-三甲基苯基)-1H-咪唑鎓四氟硼酸盐(1-); 4,5-二氢-1,3-双(2,4,6-三甲基苯基)-1H-咪唑鎓四氟硼酸盐; 4,5-二氢-1,3-双(2,4,6-三甲基苯基)咪唑鎓四氟硼酸盐; 1,3-双(2,4,6-三甲基苯基)-4,5-二氢咪唑鎓四氟硼酸盐; SIMes-HBF4; 4,5-Dihydro-1,3-bis(2,4,6-trimethylphenyl)-1H-imidazolium tetrafluoroborate(1-); 4,5-Dihydro-1,3-dimesityl-1H-imidazolium tetrafluoroborate; 4,5-Dihydro-1,3-dimesitylimidazolium tetrafluoroborate; 1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium tetrafluoroborate; 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium tetrafluoroborate

登记号

• CAS号: 245679-18-9
• MDL号: MFCD02684542
• PubChem SID: 162235104
• PubChem CID: 2734213

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.944707
• LogD (pH = 7.4): 2.944707
• Log P: 2.944707
• 摩尔折射率: 111.7865 cm^3
• 极化性: 37.47347 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

理化性质

• 熔点: 290-296 °C

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 20-34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H314-H332
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C21H27BF4N2

详细说明

Sigma Aldrich - 693545

包装
1, 5 g in poly bottle