5-(2H3)methyl(4,6,7-2H3)-1H-1,2,3-benzotriazole

• ChemBase编号: 173337
• 分子式: C7H7N3
• 平均质量: 133.15058
• 单一同位素质量: 133.06399724
• SMILES: c1(ccc2c(c1)nn[nH]2)C
• Canonical SMILES: Cc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
• InChIKey: LRUDIIUSNGCQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(^2H₃)methyl(4,6,7-^2H₃)-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-(^2H₃)methyl(4,6,7-^2H₃)-1H-1,2,3-benzotriazole
• 别名: 6-Methyl-1H-benzotriazole-d6; 5-Methyl-1,2,3-benzotriazole-d6; 5-Methyl-1H-benzo[d][1,2,3]triazole-d6; 5-Tolyltriazole-d6; 6-Methyl-1,2,3-benzotriazole-d6; 6-Tolyltriazole-d6; NSC 122012-d6; TTA-d6; Tolutriazole-d6; 5-Methylbenzotriazole-d6

登记号

• PubChem SID: 164229247
• PubChem CID: 57370101

理论计算性质

• Acid pKa: 8.855946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.814503
• LogD (pH = 7.4): 1.800135
• Log P: 1.8147036
• 摩尔折射率: 39.0993 cm^3
• 极化性: 15.645684 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Light-Brown Solid
• 熔点: 76-78°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M288787

A potential labelled nitrification inhibitor of urea fertilizer in agricultural soils.

参考文献

• Pillard, D., et al.: Environ. Toxicol. Chem., 14, 311 (1995)
• Call, H., et al.: J. Biotechnol., 53, 163 (1995)
• McCarty, G., et al.: Biol. Fertil. Soils, 29, 1 (1995)