1-[(3R,5S,7s)-adamantan-1-yl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ5,3-imidazol-1-ylium chloride

• ChemBase编号: 141205
• 分子式: C22H31ClN2
• 平均质量: 358.94794
• 单一同位素质量: 358.21757668
• SMILES: Cc1cc(c(c(c1)C)N1C=[N+](CC1)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3)C.[Cl-]
• Canonical SMILES: Cc1cc(C)cc(c1N1CC[N+](=C1)[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)C.[Cl-]
• InChI: InChI=1S/C22H31N2.ClH/c1-15-6-16(2)21(17(3)7-15)23-4-5-24(14-23)22-11-18-8-19(12-22)10-20(9-18)13-22;/h6-7,14,18-20H,4-5,8-13H2,1-3H3;1H/q+1;/p-1/t18-,19+,20-,22-
• InChIKey: MJOMRTQWLPXDJQ-ZFCGJYDVSA-M

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S,7s)-adamantan-1-yl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ^5,3-imidazol-1-ylium chloride
• IUPAC传统名: 1-[(3R,5S,7s)-adamantan-1-yl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1λ^5,3-imidazol-1-ylium chloride
• 别名: 1-(1-金刚烷基)-3-(2,4,6-三甲基苯基)-4,5-二氢咪唑鎓氯化物; 1-(1-金刚烷基)-3-(2,4,6-三甲基苯基)氯化咪唑啉; 1-(1-Adamantyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium chloride; 1-(1-Adamantyl)-3-(2,4,6-trimethylphenyl)imidazolinium chloride

登记号

• CAS号: 639820-61-4
• MDL号: MFCD08276859
• PubChem SID: 162235440; 24884707
• PubChem CID: 16218157

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.5132072
• LogD (pH = 7.4): 1.5132072
• Log P: 1.5132072
• 摩尔折射率: 112.5021 cm^3
• 极化性: 38.827065 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: 263-280 °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
• 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

• Empirical Formula (Hill Notation): C22H31ClN2

详细说明

Sigma Aldrich - 665029

包装
100, 500 mg in glass bottle
Legal Information
经 Kanata Chemical Technologies Inc. 授权销售，仅供研究之用。
Application
Reactant for:
• Preparation of chelated ruthenium alkoxybenzylidene imidazolidene carbene pivalate catalysts for Z-selective olefin metathesis1
• Use in ring-opening metathesis polymerization and ring-closing metathesis reactions via Grubbs catalyst mediated reactions2
• Preparation of adamantyl-substituted N-heterocyclic carbene ligands in second-generation Grubbs-type iridium metathesis catalysis3