4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoic acid

• ChemBase编号: 30683
• 分子式: C9H8N4O2
• 平均质量: 204.18542
• 单一同位素质量: 204.06472552
• SMILES: n1c(nnn1C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8N4O2/c1-13-11-8(10-12-13)6-2-4-7(5-3-6)9(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: UIFGGGQNSDTGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoic acid
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoic acid
• 别名: 4-(2-Methyl-2H-tetrazol-5-yl)benzoic acid; 4-(2-methyl-2H-tetrazol-5-yl)benzoic acid; 4-(2-Methyl-2H-tetrazol-5-yl)-benzoic acid

登记号

• CAS号: 211942-53-9
• MDL号: MFCD06000698
• PubChem SID: 160993990
• PubChem CID: 333944

理论计算性质

• Acid pKa: 3.694708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04467755
• LogD (pH = 7.4): -1.5831231
• Log P: 1.7603059
• 摩尔折射率: 75.8924 cm^3
• 极化性: 19.796741 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C9H8N4O2

详细说明

Sigma Aldrich - CBR00117

Other Notes
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