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

• ChemBase编号: 173336
• 分子式: C7H7N3
• 平均质量: 133.15058
• 单一同位素质量: 133.06399724
• SMILES: c1ccc2c(c1C)nn[nH]2
• Canonical SMILES: Cc1cccc2c1nn[nH]2
• InChI: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
• InChIKey: CMGDVUCDZOBDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(^2H₃)methyl-1H-1,2,3-benzotriazole
• IUPAC传统名: 4-(^2H₃)methyl-1H-1,2,3-benzotriazole
• 别名: 4-(Methyl-d3)-1H-benzotriazole; 7-(Methyl-d3)-1H-benzotriazole; 4-(Methyl-d3)-1,2,3-benzotriazole; 4-(Methyl-d3)-1H-benzo[d][1,2,3]triazole; 4-Methylbenzotriazole-d3

登记号

• PubChem SID: 164229246
• PubChem CID: 46782192

理论计算性质

• Acid pKa: 8.934197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.81454
• LogD (pH = 7.4): 1.802502
• Log P: 1.8147036
• 摩尔折射率: 39.0993 cm^3
• 极化性: 15.629251 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: Chlorform; Ethyl Acetate
• 外观: Pale Yellow Solid
• 熔点: 140-142°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M288782

A labelled benzotriazole derivative as corrosion inhibitor.

参考文献

• Gruden, C., et al.: Water Environ. Res., 73, 72 ( 2001), Cancilla, D., et al.: Environ. Toxicol. Chem., 22, 134 (2003)
• Hart, D., et al.: Microchem. J., 77, 9 (2003)
• Gruenheid, S., et al.: Water Res., 39, 3219 (2003)