3-[3-(trifluoromethyl)phenyl]propan-1-ol

• ChemBase编号: 98505
• 分子式: C10H11F3O
• 平均质量: 204.1889496
• 单一同位素质量: 204.07619963
• SMILES: OCCCc1cc(ccc1)C(F)(F)F
• Canonical SMILES: OCCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2
• InChIKey: QWXKQVIMGVVIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(trifluoromethyl)phenyl]propan-1-ol
• IUPAC传统名: 3-[3-(trifluoromethyl)phenyl]propan-1-ol
• 别名: 3-(3-(Trifluoromethyl)phenyl)propan-1-ol; 3-(3-Hydroxyprop-1-yl)benzotrifluoride; 3-(3-Hydroxyprop-1-yl)-alpha,alpha,alpha-trifluorotoluene; 3-[3-(Trifluoromethyl)phenyl]propan-1-ol; 3-[3-(Trifluoromethyl)phenyl]propan-1-ol; 3-(Trifluoromethyl)benzenepropanol

登记号

• CAS号: 78573-45-2
• PubChem SID: 162084925
• PubChem CID: 18755618

理论计算性质

• Acid pKa: 15.963386
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8169744
• LogD (pH = 7.4): 2.8169744
• Log P: 2.8169744
• 摩尔折射率: 48.2036 cm^3
• 极化性: 17.518938 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Clear Colourless Oil
• 沸点: 68-71°C/0.4mm
• 密度: 1.1

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant/Corrosive/Keep Cold

产品相关信息

• 纯度: 95+%; 97%