3-nitro-1-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole

• ChemBase编号: 132291
• 分子式: C11H12N4O4S
• 平均质量: 296.30238
• 单一同位素质量: 296.05792588
• SMILES: Cc1cc(c(c(c1)C)S(=O)(=O)n1cnc(n1)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc(C)cc(c1S(=O)(=O)n1cnc(n1)[N+](=O)[O-])C
• InChI: InChI=1S/C11H12N4O4S/c1-7-4-8(2)10(9(3)5-7)20(18,19)14-6-12-11(13-14)15(16)17/h4-6H,1-3H3
• InChIKey: SFYDWLYPIXHPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-nitro-1-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-nitro-1-(2,4,6-trimethylbenzenesulfonyl)-1,2,4-triazole
• 别名: 1-(2-三甲基苯磺酰基)-3-硝基-1,2,4-三唑; (2,4,6-Trimethylphenyl)-(3-nitro-1,2,4-triazol-1-yl) sulfone; MSNT; 1-(2-Mesitylenesulfonyl)-3-nitro-1H-1,2,4-triazole; 1-(Mesitylene-2-sulfonyl)-3-nitro-1H-1,2,4-triazole; 3-Nitro-1-[(2,4,6-trimethylphenyl)sulfonyl]-1H-1,2,4-triazole; 1-(2-Mesitylenesulfonyl)-3-nitro-1H-1,2,4-triazole; 1-(Mesitylene-2-sulfonyl)-3-nitro-1H-1,2,4-triazole

登记号

• CAS号: 74257-00-4
• MDL号: MFCD00009754
• Beilstein号: 4328921
• PubChem SID: 24896687; 162226568; 24854329; 24883025
• PubChem CID: 716901

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6793187
• LogD (pH = 7.4): 2.6793187
• Log P: 2.6793187
• 摩尔折射率: 74.3341 cm^3
• 极化性: 27.326021 Å^3
• 极化表面积: 110.67 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

• 溶解度: Chloroform
• 外观: Light Yellow Solid
• 熔点: 132-134°C (dec.); 134-139 °C; 134-139 °C(lit.); 134-139°C

安全信息

• 保存条件: Refrigerator
• 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; 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: -20°C

产品相关信息

• 纯度: ≥98.0% (HPLC); 98%; 99+%
• 级别: purum
• 包装: vial of 1.78 g (6 mmol)
• Empirical Formula (Hill Notation): C11H12N4O4S

详细说明

Sigma Aldrich - M1768

Application
Condensing reagent for oligonucleotide synthesis.
包装
Packaged under argon and sealed with PTFE-faced septum.

Sigma Aldrich - 63941

Application
Condensing reagent for oligonucleotide synthesis.
Other Notes
Efficient coupling reagent in oligonucleotide synthesis by the phosphotriesters approach1,2

Sigma Aldrich - 241784

Application
Condensing reagent for oligonucleotide synthesis.
包装
1 g in glass bottle
250 mg in glass bottle

Toronto Research Chemicals - M258750

An efficient coupling reagent in oligonucleotide synthesis by the phosphotriesters approach.

参考文献

• Reese, C.B., et al.: Tetrahedron, 36, 3075 (1980)
• Gait, M.J., et al.: Chem. Commun., 37 (1980)