5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole

• ChemBase编号: 42696
• 分子式: C8H5F3N4
• 平均质量: 214.1473096
• 单一同位素质量: 214.04663084
• SMILES: c1(nn[nH]n1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1n[nH]nn1)(F)F
• InChI: InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-2-5(4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
• InChIKey: KWSLGOVYXMQPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole; 5-[3-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole; 5-[3-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole
• 别名: 5-[3-(三氟甲基)苯基]-1H-四唑; 5-[3-(Trifluoromethyl)phenyl]-2H-1,2,3,4-tetraazole; 5-[3-(Trifluoromethyl)phenyl]-2H-tetrazole; 5-[3-(Trifluoromethyl)phenyl]-1H-tetrazole; 5-[3-(Trifluoromethyl)phenyl]-1H-tetrazole 97%

登记号

• CAS号: 92712-48-6
• EC号: 000-000-0
• MDL号: MFCD00068098
• PubChem SID: 162047459
• PubChem CID: 706933

理论计算性质

• Acid pKa: 4.280681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0345968
• LogD (pH = 7.4): 0.53287154
• Log P: 2.1316543
• 摩尔折射率: 59.3939 cm^3
• 极化性: 16.916685 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 156-158°C; 156-158°C; 159 - 162 °C; 159-162°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false; 否

产品相关信息

• 纯度: >95%; 98%