(4-fluorophenyl)[4-(trifluoromethyl)phenyl]methanone

• ChemBase编号: 248964
• 分子式: C14H8F4O
• 平均质量: 268.2063328
• 单一同位素质量: 268.05112776
• SMILES: C(c1ccc(C(=O)c2ccc(cc2)F)cc1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H8F4O/c15-12-7-3-10(4-8-12)13(19)9-1-5-11(6-2-9)14(16,17)18/h1-8H
• InChIKey: GYZZOEFAMMXSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-fluorophenyl)[4-(trifluoromethyl)phenyl]methanone
• IUPAC传统名: (4-fluorophenyl)[4-(trifluoromethyl)phenyl]methanone
• 别名: (4-fluorophenyl)[4-(trifluoromethyl)phenyl]methanone

登记号

• MDL号: MFCD12569006
• PubChem SID: 164304874
• PubChem CID: 85496

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4531493
• LogD (pH = 7.4): 4.4531493
• Log P: 4.4531493
• 摩尔折射率: 62.8236 cm^3
• 极化性: 22.78303 Å^3
• 极化表面积: 17.07 Å^2

分子性质

理化性质

• 熔点: 100 - 102°C
• 疏水性(logP): 4.365

产品相关信息

• 纯度: 95%