benzyltrimethylazanium; dichloroiodanuide

• ChemBase编号: 151247
• 分子式: C10H16Cl2IN
• 平均质量: 348.05121
• 单一同位素质量: 346.97045288
• SMILES: C[N+](C)(C)Cc1ccccc1.Cl[I-]Cl
• Canonical SMILES: C[N+](Cc1ccccc1)(C)C.Cl[I-]Cl
• InChI: InChI=1S/C10H16N.Cl2I/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-2/h4-8H,9H2,1-3H3;/q+1;-1
• InChIKey: PPDJNZTUDFPAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyltrimethylazanium; dichloroiodanuide
• IUPAC传统名: benzyltrimethylazanium; dichloroiodanuide
• 别名: 苄基三甲基二氯碘化铵; 苄基三甲基二氯碘酸铵; BTMA-ICl2; Benzyltrimethylammonium dichloroiodide; Benzyltrimethylammonium dichloroiodate; Benzyltrimethylammonium dichloroiodate

登记号

• CAS号: 114971-52-7
• MDL号: MFCD00075259
• Beilstein号: 4611949
• PubChem SID: 162245403; 24861152; 24848435
• PubChem CID: 2724680

理论计算性质

• Acid pKa: 18.822325
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -2.247694
• LogD (pH = 7.4): -2.247694
• Log P: -2.247694
• 摩尔折射率: 60.5143 cm^3
• 极化性: 19.203337 Å^3
• 极化表面积: 0.0 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: 124-126 °C; 124-126 °C(lit.); ca. 125°C

安全信息

• 保存注意事项: Light Sensitive & Hygroscopic
• 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; 26-37-60
• TSCA收录: 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: ≥97.0% (RT); 95%; 95+%; 97%
• 级别: purum
• 线性分子式: C6H5CH2N(ICl2)(CH3)3

详细说明

Sigma Aldrich - 343366

包装
5, 25 g in glass bottle

Sigma Aldrich - 13983

Other Notes
用于选择性碘化芳香醇类、醚类和胺类的试剂1,2；羰基化合物的 α-氯化3

参考文献

• Under mild conditions in the presence of MeOH, iodinates phenols: Chem. Lett., 2109 (1987), or arylamines: Bull. Chem. Soc. Jpn., 61, 597 (1988); J. Med. Chem., 35, 2231 (1992), also trans-chloroiodinates alkenes: Bull Chem. Soc. Jpn., 63, 3033 (1990), and ɑ-chlorinates acetophenones: Synthesis, 545 (1988); 212 (1990). In the presence of ZnCl₂, iodinates aromatic ethers: Chem. Lett., 795 (1988), alkylarenes, acetanilides, or thiophenes: Bull. Chem. Soc. Jpn., 62, 439, 1349 (1989); 64, 2566 (1991), respectively.