2-[4-(trifluoromethyl)phenyl]propan-2-ol

• ChemBase编号: 9271
• 分子式: C10H11F3O
• 平均质量: 204.1889496
• 单一同位素质量: 204.07619963
• SMILES: c1c(ccc(c1)C(C)(C)O)C(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)C(F)(F)F)(O)C
• InChI: InChI=1S/C10H11F3O/c1-9(2,14)7-3-5-8(6-4-7)10(11,12)13/h3-6,14H,1-2H3
• InChIKey: MKBAAKBUZIREBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(trifluoromethyl)phenyl]propan-2-ol
• IUPAC传统名: 2-[4-(trifluoromethyl)phenyl]propan-2-ol
• 别名: 4-(Trifluoromethyl)phenyl dimethyl carbinol; [4-(Trifluoromethyl)phenyl]dimethylcarbinol; 2-[4-(Trifluoromethyl)phenyl]propan-2-ol; 4-(2-Hydroxyprop-2-yl)benzotrifluoride; alpha,alpha-Dimethyl-4-(trifluoromethyl)benzyl alcohol 97%

登记号

• CAS号: 2252-62-2
• MDL号: MFCD00096200
• PubChem SID: 160972578
• PubChem CID: 2777617

理论计算性质

• Acid pKa: 14.568848
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7808962
• LogD (pH = 7.4): 2.7808962
• Log P: 2.7808962
• 摩尔折射率: 47.9046 cm^3
• 极化性: 17.582413 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

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%