5-[3,5-bis(trifluoromethyl)phenyl]thiophene-2-carbaldehyde

• ChemBase编号: 811557
• 分子式: C13H6F6OS
• 平均质量: 324.2415592
• 单一同位素质量: 324.00435513
• SMILES: s1c(ccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H6F6OS/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-2-1-10(6-20)21-11/h1-6H
• InChIKey: USYGTWDQZCNXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,5-bis(trifluoromethyl)phenyl]thiophene-2-carbaldehyde
• IUPAC传统名: 5-[3,5-bis(trifluoromethyl)phenyl]thiophene-2-carbaldehyde
• 别名: 5-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]THIOPHENE-2-CARBALDEHYDE

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.998258
• LogD (pH = 7.4): 4.998258
• Log P: 4.998258
• 摩尔折射率: 66.3996 cm^3
• 极化性: 24.332148 Å^3
• 极化表面积: 17.07 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%