1-(pentafluorophenyl)ethan-1-ol

• ChemBase编号: 8621
• 分子式: C8H5F5O
• 平均质量: 212.116716
• 单一同位素质量: 212.02605588
• SMILES: C(C)(O)c1c(F)c(F)c(c(c1F)F)F
• Canonical SMILES: Fc1c(F)c(C(O)C)c(c(c1F)F)F
• InChI: InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3
• InChIKey: WYUNHWKTLDBPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pentafluorophenyl)ethan-1-ol
• IUPAC传统名: 1-(pentafluorophenyl)ethanol
• 别名: (±)-1-(五氟苯基)乙醇; 1-(五氟苯基)乙醇; 1-(Pentafluorophenyl)ethanol 97%; (±)-1-(Pentafluorophenyl)ethanol; (±)-α-Methyl-2,3,4,5,6-pentafluorobenzyl alcohol; 1-(Pentafluorophenyl)ethanol; alpha-Methyl-2,3,4,5,6-pentafluorobenzyl alcohol; Methyl pentafluorophenyl carbinol; 1-(Pentafluorophenyl)ethanol; 2,3,4,5,6-Pentafluoro-alpha-methylbenzyl alcohol

登记号

• CAS号: 830-50-2; 75853-08-6
• EC号: 212-597-7
• MDL号: MFCD00004510
• Beilstein号: 5268491; 2214979
• PubChem SID: 24853940; 160971928
• PubChem CID: 98288

理论计算性质

• Acid pKa: 13.725352
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3359807
• LogD (pH = 7.4): 2.3359807
• Log P: 2.3359807
• 摩尔折射率: 38.3747 cm^3
• 极化性: 13.790601 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 32-34 °C(lit.); 32-34°C; 34-37°C
• 沸点: 102-103°C/30mm; 68-70°C/30mm; 80-82 °C/37 mmHg(lit.)
• 闪点: 189 °F; 87 °C; 87°C; 87°C(188°F)
• 折射率: 1.44; 1.4400

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36; 36/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319
• GHS警示性声明: P280G-P305+P351+P338

产品相关信息

• 纯度: 96%; 97%; 98%
• 线性分子式: CH3CH(C6F5)OH