1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1$l^{5},3-imidazol-1-ylium chloride

• ChemBase编号: 89285
• 分子式: C27H39ClN2
• 平均质量: 427.06496
• 单一同位素质量: 426.28017694
• SMILES: [N+]1(=CN(c2c(cccc2C(C)C)C(C)C)CC1)c1c(cccc1C(C)C)C(C)C.[Cl-]
• Canonical SMILES: CC(c1cccc(c1N1CC[N+](=C1)c1c(cccc1C(C)C)C(C)C)C(C)C)C.[Cl-]
• InChI: InChI=1S/C27H39N2.ClH/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;/h9-14,17-21H,15-16H2,1-8H3;1H/q+1;/p-1
• InChIKey: LWPXTYZKAWSRIP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1$l^{5},3-imidazol-1-ylium chloride; 1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1λ^5,3-imidazol-1-ylium chloride
• IUPAC传统名: 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1$l^{5},3-imidazol-1-ylium chloride; 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1λ^5,3-imidazol-1-ylium chloride
• 别名: N,N′-(2,6-二异丙基苯基)二氢咪唑鎓氯化物; 1,3-双-(2,6-二异丙基苯基)咪唑鎓氯化物; 1,3-Bis(2,6-bis(isopropyl)phenyl)imidazolin-3-ium chloride; 1,3-Bis[2,6-bis(prop-2-yl)phenyl]-4,5-dihydro-1H-imidazol-3-ium chloride; 1,3-Bis[2,6-bis(isopropyl)phenyl]-4,5-dihydro-1H-imidazol-3-ium chloride; N,N′-(2,6-Diisopropylphenyl)dihydroimidazolium chloride; 1,3-Bis-(2,6-diisopropylphenyl)imidazolinium chloride

登记号

• CAS号: 258278-25-0
• MDL号: MFCD07369796
• PubChem SID: 24884212; 162076166
• PubChem CID: 2734918

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.8442154
• LogD (pH = 7.4): 4.8442154
• Log P: 4.8442154
• 摩尔折射率: 138.3025 cm^3
• 极化性: 48.709724 Å^3
• 极化表面积: 6.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 289-293 °C(lit.); 289-293°C

安全信息

• 保存注意事项: Irritant
• 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: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C27H39ClN2

详细说明

Sigma Aldrich - 656623

包装
1, 5 g in glass bottle
Application
N-Heterocyclic Carbene Ligands