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

• ChemBase编号: 811541
• 分子式: C12H7F3OS
• 平均质量: 256.2435896
• 单一同位素质量: 256.0169705
• SMILES: s1c(ccc1c1cc(ccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H7F3OS/c13-12(14,15)9-3-1-2-8(6-9)11-5-4-10(7-16)17-11/h1-7H
• InChIKey: BUZGDMKPJZIHIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 886508-92-5

理论计算性质

• 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: 22.880714 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%