[5-(trifluoromethyl)thiophen-2-yl]methanol

• ChemBase编号: 801566
• 分子式: C6H5F3OS
• 平均质量: 182.1635096
• 单一同位素质量: 182.00132044
• SMILES: C(O)c1sc(cc1)C(F)(F)F
• Canonical SMILES: OCc1ccc(s1)C(F)(F)F
• InChI: InChI=1S/C6H5F3OS/c7-6(8,9)5-2-1-4(3-10)11-5/h1-2,10H,3H2
• InChIKey: INNKKSJCGPMIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(trifluoromethyl)thiophen-2-yl]methanol
• IUPAC传统名: [5-(trifluoromethyl)thiophen-2-yl]methanol
• 别名: [5-(TRIFLUOROMETHYL)THIEN-2-YL]METHANOL

理论计算性质

• Acid pKa: 14.210126
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.1290653
• LogD (pH = 7.4): 2.1290653
• Log P: 2.1290653
• 摩尔折射率: 35.5216 cm^3
• 极化性: 12.9177 Å^3
• 极化表面积: 20.23 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%