4-tert-butyl-5-(trifluoromethyl)thiophene-2-carbaldehyde

• ChemBase编号: 801570
• 分子式: C10H11F3OS
• 平均质量: 236.2539496
• 单一同位素质量: 236.04827063
• SMILES: s1c(cc(c1C(F)(F)F)C(C)(C)C)C=O
• Canonical SMILES: O=Cc1cc(c(s1)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C10H11F3OS/c1-9(2,3)7-4-6(5-14)15-8(7)10(11,12)13/h4-5H,1-3H3
• InChIKey: FJAJPKCFTYUBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• IUPAC传统名: 4-tert-butyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• 别名: 4-TERT-BUTYL-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): 4.1539736
• LogD (pH = 7.4): 4.1539736
• Log P: 4.1539736
• 摩尔折射率: 53.9556 cm^3
• 极化性: 19.43874 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%