(diethylcarbamothioyl)sulfanide; diethylazanium

• ChemBase编号: 167315
• 分子式: C9H22N2S2
• 平均质量: 222.41438
• 单一同位素质量: 222.12244071
• SMILES: C(N(C(=S)[S-])CC)C.[NH2+](CC)CC
• Canonical SMILES: CCN(C(=S)[S-])CC.CC[NH2+]CC
• InChI: InChI=1S/C5H11NS2.C4H11N/c1-3-6(4-2)5(7)8;1-3-5-4-2/h3-4H2,1-2H3,(H,7,8);5H,3-4H2,1-2H3
• InChIKey: NBGTWXBPCIHUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (diethylcarbamothioyl)sulfanide; diethylazanium
• IUPAC传统名: (diethylcarbamothioyl)sulfanide; diethylazanium
• 别名: 二乙基二硫代氨基甲酸二乙铵盐; Diethylammonium diethyldithiocarbamate; Diethylamine Diethyldithiocarbamate; N-Ethylethanamine Diethylcarbamodithioate; Contramine; N,N-Diethyldithiocarbamic Acid Diethylamine Salt; NSC 6248; Diethylammonium N,N-Diethyldithiocarbamate

登记号

• CAS号: 1518-58-7
• EC号: 216-175-3
• MDL号: MFCD00013146
• PubChem SID: 162261448
• PubChem CID: 2735004

理论计算性质

• Acid pKa: 2.001002
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.86625016
• LogD (pH = 7.4): 0.8645011
• Log P: 2.0074608
• 摩尔折射率: 45.7579 cm^3
• 极化性: 17.911148 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 81-84°C; 82-83°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Hygroscopic
• RTECS编号: EZ5425000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - D443750

Dithiocarbamate complexes serve as hosts for the specific binding of various metal cations.

参考文献

• Bourson, J., et al.: J. Phys. Chem., 97, 4552 (1993)
• Lai, S., et al.: Inorg. Chem., 38, 4262 (1993)