4-(benzenecarbothioylsulfanyl)-4-cyano-4-methylbutanoic acid

• ChemBase编号: 136203
• 分子式: C13H13NO2S2
• 平均质量: 279.37782
• 单一同位素质量: 279.03877066
• SMILES: CC(CCC(=O)O)(C#N)SC(=S)c1ccccc1
• Canonical SMILES: N#CC(SC(=S)c1ccccc1)(CCC(=O)O)C
• InChI: InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
• InChIKey: YNKQCPNHMVAWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzenecarbothioylsulfanyl)-4-cyano-4-methylbutanoic acid
• IUPAC传统名: 4-(benzenecarbothioylsulfanyl)-4-cyano-4-methylbutanoic acid
• 别名: 4-氰基-4-(硫代苯甲酰)戊酸; 4-氰基-4-(苯基硫代甲酰硫基)戊酸; 4-Cyano-4-(thiobenzoylthio)pentanoic acid; 4-Cyano-4-(phenylcarbonothioylthio)pentanoic acid; 4-Cyano-4-[(phenylthioxomethyl)thio]pentanoic Acid; 1-(2-Carboxyethyl)-1-cyanoethyl benzodithioate; 4-(4-Cyanopentanoic Acid) Dithiobenzoate; 4-Cyano-4-[(thiobenzoyl)sulfanyl]pentanoic acid; 6-Phenyl-6-thioxo-5-thia-4-cyano-4-methylhexanoic acid; Dithiobenzoic Acid 1-Cyano-1-methyl-3-carboxypropyl Ester; 4-Cyano-4-(phenylcarbonothioylthio)pentanoic Acid

登记号

• CAS号: 201611-92-9
• MDL号: MFCD10698690
• PubChem SID: 162230474
• PubChem CID: 9921763

理论计算性质

• Acid pKa: 2.776274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8327649
• LogD (pH = 7.4): -0.001657629
• Log P: 3.4941995
• 摩尔折射率: 77.579 cm^3
• 极化性: 30.087502 Å^3
• 极化表面积: 61.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: powder
• 熔点: 94-98 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 43
• 安全公开号: 36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317
• GHS警示性声明: P280
• 保存温度: 2-8°C

产品相关信息

• 纯度: >97% (HPLC)
• Empirical Formula (Hill Notation): C13H13NO2S2

详细说明

Sigma Aldrich - 722995

Application
可控自由基聚合的 RAFT 试剂；尤其适用于甲基丙烯酸酯和甲基丙烯酰胺单体的聚合。链转移试剂 (CTA)
General description
需要获取帮助以选择合适的 RAFT 试剂吗？请查阅 RAFT 试剂与单体相容性表格 。
包装
1, 5 g in glass bottle
Legal Information
所售产品仅供研究之用：请登录 sigma-aldrich.com/raftlicense。专利：WO98/01478；WO99/311444。
Protocols & Applications
Reversible Addition Fragmentation Chain Transfer (RAFT) Polymerization

Toronto Research Chemicals - C987560

4-Cyano-4-(phenylcarbonothioylthio)pentanoic acid is a RAFT agent for controlled radical polymerization; especially suited for the polymerization of methacrylate and methacrylamide monomers. Chain Transfer Agent (CTA).

参考文献

• Bertozzi, C., et al.: Science, 291, 2357 (2001)
• Bernard, J., et al.: Biomacromolecules, 7, 232 (2001)
• Hruby, M., et al.: Macromol. Biosci., 9, 1016 (2001)