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

• ChemBase编号: 811540
• 分子式: C12H7F3OS
• 平均质量: 256.2435896
• 单一同位素质量: 256.0169705
• SMILES: s1c(ccc1c1c(cccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H7F3OS/c13-12(14,15)10-4-2-1-3-9(10)11-6-5-8(7-16)17-11/h1-7H
• InChIKey: YLFWNLGRFKZBPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1204095
• LogD (pH = 7.4): 4.1204095
• Log P: 4.1204095
• 摩尔折射率: 60.4259 cm^3
• 极化性: 22.884949 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3

分子性质

产品相关信息

• 纯度: 98%