methyl 3-{[3-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxylate

• ChemBase编号: 40613
• 分子式: C14H11F3O3S
• 平均质量: 316.2955496
• 单一同位素质量: 316.03809987
• SMILES: c1(c(ccs1)OCc1cc(ccc1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3O3S/c1-19-13(18)12-11(5-6-21-12)20-8-9-3-2-4-10(7-9)14(15,16)17/h2-7H,8H2,1H3
• InChIKey: AWWGGWWMTZUJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{[3-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxylate
• 别名: Methyl 3-[3-(trifluoromethyl)benzyloxy]thiophene-2-carboxylate 97%; Methyl 3-{[3-(trifluoromethyl)benzyl]oxy}-2-thiophenecarboxylate

登记号

• MDL号: MFCD00202083
• PubChem SID: 162045376
• PubChem CID: 2775632

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3342543
• LogD (pH = 7.4): 4.3342543
• Log P: 4.3342543
• 摩尔折射率: 72.0227 cm^3
• 极化性: 26.77623 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 60 - 61 °C; 60-61°C

安全信息

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

产品相关信息

• 纯度: >95%