ethyl 4-(trifluoromethyl)-1-benzothiophene-2-carboxylate

• ChemBase编号: 98731
• 分子式: C12H9F3O2S
• 平均质量: 274.2588696
• 单一同位素质量: 274.02753519
• SMILES: FC(c1c2c(ccc1)sc(c2)C(=O)OCC)(F)F
• Canonical SMILES: CCOC(=O)c1sc2c(c1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C12H9F3O2S/c1-2-17-11(16)10-6-7-8(12(13,14)15)4-3-5-9(7)18-10/h3-6H,2H2,1H3
• InChIKey: ORQOUGLBASAKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
• IUPAC传统名: ethyl 4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
• 别名: Ethyl 4-(trifluoromethyl)-1-benzothiophene-2-carboxylate; Ethyl 4-(trifluoromethyl)benzo[b]thiophene-2-carboxylate

登记号

• MDL号: MFCD11100109
• PubChem SID: 162085107
• PubChem CID: 45933704

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2198434
• LogD (pH = 7.4): 4.2198434
• Log P: 4.2198434
• 摩尔折射率: 61.9298 cm^3
• 极化性: 23.903059 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Keep Cold