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

• ChemBase编号: 142800
• 分子式: C21H27ClN2
• 平均质量: 342.90548
• 单一同位素质量: 342.18627655
• SMILES: Cc1cc(c(c(c1)C)N1CC[N+](=C1)c1c(cc(cc1C)C)C)C.[Cl-]
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1CC[N+](=C1)c1c(C)cc(cc1C)C.[Cl-]
• InChI: InChI=1S/C21H27N2.ClH/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;/h9-13H,7-8H2,1-6H3;1H/q+1;/p-1
• InChIKey: COGMCBFILULEOS-UHFFFAOYSA-M

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 chloride
• IUPAC传统名: 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-1λ^5,3-imidazol-1-ylium chloride
• 别名: 1,3-二(2,4,6-三甲苯)咪唑氯盐; 1,3-双(2,4,6-三甲基苯基)氯化咪唑; 4,5-Dihydro-1,3-dimesityl-1H-imidazolium chloride; N,N′-(2,4,6-Trimethylphenyl)dihydroimidazolium chloride; 1,3-Bis(2,4,6-trimethylphenyl)imidazolinium chloride; 1,3-Dimesitylimidazolidinium chloride; 4,5-Dihydro-1,3-bis(2,4,6-trimethylphenyl)-1H-imidazolium chloride

登记号

• CAS号: 173035-10-4
• MDL号: MFCD09039279
• PubChem SID: 24884213; 162237026
• PubChem CID: 2734917

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: 280-286 °C

安全信息

• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C21H27ClN2

详细说明

Sigma Aldrich - 656631

包装
1, 5 g in glass bottle
Application
N-Heterocyclic Carbene Ligands Precursor to an N-heterocyclic carbene catalysts used for:
• A regioselective cycloadditon of terminal acetylenes with azides leading to 1,4-disubstitutedtriazoles. Internal acetylenes can also be used with this catalyst.1
• Markovnikov-type hydration of terminal alkynes2
• Hydrosilylation of ketones and cycloaddition of azides and alkynes3
• Suzuki-Miyaura reactions4
• Luminescence experiments5