2-({4-chloro-6-[(2H5)ethylamino]-1,3,5-triazin-2-yl}amino)-2-methylpropanenitrile

• ChemBase编号: 165057
• 分子式: C9H13ClN6
• 平均质量: 240.69272
• 单一同位素质量: 240.08902213
• SMILES: n1c(nc(nc1Cl)NC(C)(C)C#N)NCC
• Canonical SMILES: CCNc1nc(nc(n1)Cl)NC(C#N)(C)C
• InChI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
• InChIKey: MZZBPDKVEFVLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-chloro-6-[(^2H₅)ethylamino]-1,3,5-triazin-2-yl}amino)-2-methylpropanenitrile
• IUPAC传统名: 2-({4-chloro-6-[(^2H₅)ethylamino]-1,3,5-triazin-2-yl}amino)-2-methylpropanenitrile
• 别名: 2-[[4-Chloro-6-(ethylamino-d5)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile; 2-Chloro-4-(ethylamino-d5)-6-(α,α-dimethylcyanomethyl)amino-1,3,5-triazine; 2-[[4-Chloro-6-(ethylamino-d5)-1,3,5-triazin-2-yl]amino]-2-methylpropionitrile; Bladex-d5; Bladex 50WP-d5; Bladex 80WP-d5; Cyanazin; DW 3418-d5; Fortrol-d5; Gramex-d5; SD 15418-d5; WL 19805-d5; Cyanazine-d5

登记号

• PubChem SID: 162259190
• PubChem CID: 45038721

理论计算性质

• Acid pKa: 14.437714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9616804
• LogD (pH = 7.4): 1.9616809
• Log P: 1.9616809
• 摩尔折射率: 67.3195 cm^3
• 极化性: 22.912937 Å^3
• 极化表面积: 86.52 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: Water
• 外观: White Crystalline Solid
• 熔点: 167.5-169°C

详细说明

Toronto Research Chemicals - C953502

Labelled Cyanazine (C953500). Selective pre-emergence herbicide.

参考文献

• Crayford, J.V., et al.: Pestic. Biochem. Physiol., 2, 295 (1975)