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

• ChemBase编号: 137677
• 分子式: C5H10BClF4N2
• 平均质量: 220.4039128
• 单一同位素质量: 220.05616929
• SMILES: [B-](F)(F)(F)F.CN1CC[N+](=C1Cl)C
• Canonical SMILES: F[B-](F)(F)F.CN1CC[N+](=C1Cl)C
• InChI: InChI=1S/C5H10ClN2.BF4/c1-7-3-4-8(2)5(7)6;2-1(3,4)5/h3-4H2,1-2H3;/q+1;-1
• InChIKey: UPLXKEIRISBKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC传统名: 2-chloro-1,3-dimethyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
• 别名: 2-氯-1,3-二甲基咪唑鎓四氟硼酸盐; CIB; 2-Chloro-1,3-dimethylimidazolidinium tetrafluoroborate

登记号

• CAS号: 153433-26-2
• MDL号: MFCD09039291
• PubChem SID: 24867495; 24854637; 162231939
• PubChem CID: 16211676

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: acetonitrile: soluble0.1 g/mL, clear
• 熔点: 175-177 °C(lit.); 175-178 °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: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (AT); 98%
• Empirical Formula (Hill Notation): C5H10BClF4N2

详细说明

Sigma Aldrich - 24377

Other Notes
用于 C-端氨基酸在无外消旋作用下结合到王氏树脂上的酯化反应以及 α,α-二甲基氨基酸的偶联反应的试剂5,6；制备一种新型偶联试剂，苯并三唑-1-基氧基衍生物7
包装
1 g in glass bottle
Application
Reagent for: Esterification and peptide coupling of sterically hindered amino acids1 Preparation of efficient diazo-transfer reagents2 Oxidative insertion for palladium and nickel catalyst synthesis3 Preparation of catalysts for use in coupling reactions4

Sigma Aldrich - 439274

Application
Reagent for: Esterification and peptide coupling of sterically hindered amino acids1 Preparation of efficient diazo-transfer reagents2 Oxidative insertion for palladium and nickel catalyst synthesis3 Preparation of catalysts for use in coupling reactions4
用于大位阻氨基酸的酯化和偶联反应。