methyl 2-{[methyl(pyridin-4-yl)carbamothioyl]sulfanyl}propanoate

• ChemBase编号: 144472
• 分子式: C11H14N2O2S2
• 平均质量: 270.37106
• 单一同位素质量: 270.0496697
• SMILES: CC(C(=O)OC)SC(=S)N(C)c1ccncc1
• Canonical SMILES: COC(=O)C(SC(=S)N(c1ccncc1)C)C
• InChI: InChI=1S/C11H14N2O2S2/c1-8(10(14)15-3)17-11(16)13(2)9-4-6-12-7-5-9/h4-8H,1-3H3
• InChIKey: LOGGAKBRSDSFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[methyl(pyridin-4-yl)carbamothioyl]sulfanyl}propanoate
• IUPAC传统名: methyl 2-{[methyl(pyridin-4-yl)carbamothioyl]sulfanyl}propanoate
• 别名: N-(4-吡啶基)-N-甲基二硫代氨基甲酸甲基-2-丙酸; 甲基-2-[甲基(4-吡啶)二硫代碳酸酯]丙酸酯; 甲基-2-丙酸 甲基(4-吡啶)氨基二硫代甲酸酯; N-(4-Pyridinyl)-N-methyldithiocarbamate methyl 2-propionate; Methyl 2-propionate methyl(4-pyridinyl)carbamodithioate; Methyl 2-[methyl(pyridin-4-yl)carbamothioylthio]propanoate

登记号

• CAS号: 1158958-92-9
• MDL号: MFCD19443631
• PubChem SID: 162238687
• PubChem CID: 58035967

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7878238
• LogD (pH = 7.4): 1.9986949
• Log P: 2.0024478
• 摩尔折射率: 73.2854 cm^3
• 极化性: 28.910093 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 76-81 °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: 36/37/38-43
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H317-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C11H14N2O2S2

详细说明

Sigma Aldrich - 735639

Application
Switchable RAFT agent for controlled radical polymerization. The neutral form is well-suited for polymerization of vinyl esters and vinyl amides (LAMs), and the protonated form is well-suited for styrenes acrylates and methacrylates (MAMs). Chain Transfer Agent (CTA)
包装
1, 5 g in glass bottle
Legal Information
销售仅用于研究目的:请访问sigma-aldrich.com/raftlicense 专利: WO98/01478; WO99/311444