{1-[4-(trifluoromethyl)phenyl]cyclopropyl}methanol

• ChemBase编号: 806839
• 分子式: C11H11F3O
• 平均质量: 216.1996496
• 单一同位素质量: 216.07619963
• SMILES: C(O)C1(CC1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OCC1(CC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O/c12-11(13,14)9-3-1-8(2-4-9)10(7-15)5-6-10/h1-4,15H,5-7H2
• InChIKey: WMECKDLHEJDNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(trifluoromethyl)phenyl]cyclopropyl}methanol
• IUPAC传统名: {1-[4-(trifluoromethyl)phenyl]cyclopropyl}methanol
• 别名: [1-(4-TRIFLUOROMETHYL-PHENYL)-CYCLOPROPYL]-METHANOL

登记号

• CAS号: 850406-46-1

理论计算性质

• Acid pKa: 15.013059
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6516535
• LogD (pH = 7.4): 2.6516535
• Log P: 2.6516535
• 摩尔折射率: 50.6701 cm^3
• 极化性: 18.628548 Å^3
• 极化表面积: 20.23 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%