5-iodo-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 144158
• 分子式: C2H3IN4
• 平均质量: 209.97649
• 单一同位素质量: 209.94024412
• SMILES: Cn1c(nnn1)I
• Canonical SMILES: Cn1nnnc1I
• InChI: InChI=1S/C2H3IN4/c1-7-2(3)4-5-6-7/h1H3
• InChIKey: HOTGKPZHBAAUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-iodo-1-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-iodo-1-methyl-1,2,3,4-tetrazole
• 别名: 5-Iodo-1-methyl-1H-tetrazole; 5-iodo-1-methyl-1H-tetrazole

登记号

• CAS号: 33452-18-5
• MDL号: MFCD12827507
• PubChem SID: 162238375
• PubChem CID: 14226291

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40403628
• LogD (pH = 7.4): 0.40403628
• Log P: 0.40403628
• 摩尔折射率: 45.765 cm^3
• 极化性: 12.959387 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C2H3IN4

详细说明

Sigma Aldrich - CBR00176

Other Notes
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