4-methyl-5-(trifluoromethyl)thiophene-2-carbaldehyde

• ChemBase编号: 801568
• 分子式: C7H5F3OS
• 平均质量: 194.1742096
• 单一同位素质量: 194.00132044
• SMILES: s1c(cc(c1C(F)(F)F)C)C=O
• Canonical SMILES: O=Cc1cc(c(s1)C(F)(F)F)C
• InChI: InChI=1S/C7H5F3OS/c1-4-2-5(3-11)12-6(4)7(8,9)10/h2-3H,1H3
• InChIKey: ZABBOPWXXMFYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• IUPAC传统名: 4-methyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• 别名: 4-METHYL-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBALDEHYDE

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1223388
• LogD (pH = 7.4): 3.1223388
• Log P: 3.1223388
• 摩尔折射率: 40.3309 cm^3
• 极化性: 14.095687 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%