5-[2-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde

• ChemBase编号: 811542
• 分子式: C12H7F3O2S
• 平均质量: 272.2429896
• 单一同位素质量: 272.01188512
• SMILES: s1c(ccc1c1c(cccc1)OC(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H7F3O2S/c13-12(14,15)17-10-4-2-1-3-9(10)11-6-5-8(7-16)18-11/h1-7H
• InChIKey: OATAAIVPIAUIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde
• IUPAC传统名: 5-[2-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde
• 别名: 5-[2-(TRIFLUOROMETHOXY)PHENYL]THIOPHENE-2-CARBALDEHYDE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6736727
• LogD (pH = 7.4): 4.6736727
• Log P: 4.6736727
• 摩尔折射率: 57.5225 cm^3
• 极化性: 23.650183 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

产品相关信息

• 纯度: 98%