1-(4-methylbenzenesulfonyl)aziridine

• ChemBase编号: 141801
• 分子式: C9H11NO2S
• 平均质量: 197.25414
• 单一同位素质量: 197.0510496
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC1
• InChI: InChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13(11,12)10-6-7-10/h2-5H,6-7H2,1H3
• InChIKey: VBNWSEVVMYMVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylbenzenesulfonyl)aziridine
• IUPAC传统名: 1-(4-methylbenzenesulfonyl)aziridine
• 别名: N-(对甲苯基磺酰基)氮杂环丙烷; N-(对甲苯磺酰基)氮杂环丙烷; N-甲苯磺酰基氮杂环丙烷; N-(p-Toluenesulfonyl)aziridine; N-(p-Tolylsulfonyl)aziridine; N-Tosylaziridine; 1-[(4-Methylphenyl)sulfonyl]aziridine; 1-(p-Tolylsulfonyl)aziridine; 1-(p-Toluenesulfonyl)aziridine; 1-(p-Toluenesulfonyl)ethylenimine; 1-Tosylaziridine; N-Tosylaziridine; N-[(4-Methylphenyl)sulfonyl]aziridine; N-p-Tosylaziridine; N-Tosylaziridine; 1-[(4-methylbenzene)sulfonyl]aziridine

登记号

• CAS号: 3634-89-7
• MDL号: MFCD00188412
• Beilstein号: 154388
• PubChem SID: 162236035
• PubChem CID: 561274

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3685251
• LogD (pH = 7.4): 1.3685251
• Log P: 1.3685251
• 摩尔折射率: 51.0815 cm^3
• 极化性: 20.330595 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.352

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 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: H302-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: -20°C

产品相关信息

• 纯度: ≥98.0% (HPLC); 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H11NO2S

详细说明

Sigma Aldrich - 712728

Application
Reagent for beta-aminoethylation1,2
包装
1, 5 g in glass bottle

Toronto Research Chemicals - T585250

Reagent for beta-aminoethylation as well as for chemical fixation of carbon dioxide via ring expansion reaction under atmospheric pressure.

参考文献

• Zollinger, J.L. et al.: J. Macromol. Sci Chem., 3, 1443 (1969)
• Sudo, A. et al.: Tetrahed. Lett., 45, 1363 (1969)