4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole

• ChemBase编号: 9723
• 分子式: C12H8F6N2O2S
• 平均质量: 358.2595392
• 单一同位素质量: 358.02106783
• SMILES: c1(nnsc1)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: FC(COc1ccc(c(c1)c1csnn1)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C12H8F6N2O2S/c13-11(14,15)5-21-7-1-2-10(22-6-12(16,17)18)8(3-7)9-4-23-20-19-9/h1-4H,5-6H2
• InChIKey: BPUFTQZDWMUMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole
• IUPAC传统名: 4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole
• 别名: 4-[2,5-Bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole; 4-(2,5-Bis(2,2,2-trifluoroethoxy)phenyl)-1,2,3-thiadiazole

登记号

• CAS号: 175205-47-7
• MDL号: MFCD00084898
• PubChem SID: 160973030
• PubChem CID: 3832552

理论计算性质

• Acid pKa: 19.557447
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1899085
• LogD (pH = 7.4): 4.189909
• Log P: 4.189909
• 摩尔折射率: 68.9468 cm^3
• 极化性: 26.035727 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 77-80°C

安全信息

• TSCA收录: false

产品相关信息

• 纯度: 97%