2-chloro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium chloride

• ChemBase编号: 149222
• 分子式: C5H10Cl2N2
• 平均质量: 169.0523
• 单一同位素质量: 168.02210369
• SMILES: CN1CC[N+](=C1Cl)C.[Cl-]
• Canonical SMILES: CN1CC[N+](=C1Cl)C.[Cl-]
• InChI: InChI=1S/C5H10ClN2.ClH/c1-7-3-4-8(2)5(7)6;/h3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: AEBBXVHGVADBHA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-chloro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium chloride
• IUPAC传统名: 2-chloro-1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride
• 别名: 2-氯-1,3-二甲基氯化咪唑啉; 2-Chloro-1,3-dimethylimidazolinium chloride; 2-Chloro-1,3-dimethyl-4,5-dihydroimidazolium Chloride; 2-Chloro-1,3-dimethylimidazolinium Chloride (90%); 2-Chloro-4,5-dihydro-1,3-dimethyl-1H-imidazolium chloride; DMC; 2-Chloro-1,3-dimethylimidazolinium chloride

登记号

• CAS号: 37091-73-9
• MDL号: MFCD09039290
• PubChem SID: 24877665; 162243390
• PubChem CID: 10176306

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.878463
• LogD (pH = 7.4): -2.878463
• Log P: -2.878463
• 摩尔折射率: 46.4667 cm^3
• 极化性: 13.249006 Å^3
• 极化表面积: 6.25 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

• 溶解度: Chloroform; Methanol; Water
• 外观: Brown Solid
• 熔点: 100-103°C; 133-140 °C(lit.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 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: 95+%
• Empirical Formula (Hill Notation): C5H10Cl2N2

详细说明

Sigma Aldrich - 529249

Application
用于 macroviracin A、7cycloviracin B18 和环硅烷全合成的活化剂。9
Reagent for synthesis of: Tagged glucose as an intermediate in the synthesis of branched oligosaccharides1 Fluorescent chemosensors2 1,2-Diamines as inhibitors of co-activator associated arginine methyltransferase 13 Allosteric glucokinase activators4Reactant for synthesis of: Organic azides from primary amines5Reagent for aza-Henry reactions6
包装
5, 25, 100 g in glass bottle

Toronto Research Chemicals - C365695

Used in the one-pot synthesis of 2-aminobenzimidazoles.

参考文献

• Artman, G.D., et al.: Tetrahedron Lett., 51, 5319 (2010)