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

• ChemBase编号: 801569
• 分子式: C9H7F3OS
• 平均质量: 220.2114896
• 单一同位素质量: 220.0169705
• SMILES: s1c(cc(c1C(F)(F)F)C1CC1)C=O
• Canonical SMILES: O=Cc1cc(c(s1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C9H7F3OS/c10-9(11,12)8-7(5-1-2-5)3-6(4-13)14-8/h3-5H,1-2H2
• InChIKey: HYMFDVPQAWKTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• IUPAC传统名: 4-cyclopropyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• 别名: 4-CYCLOPROPYL-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): 3.3902006
• LogD (pH = 7.4): 3.3902006
• Log P: 3.3902006
• 摩尔折射率: 47.6783 cm^3
• 极化性: 16.971743 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%