4-[difluoro(phenyl)methyl]-2-fluoro-1-(trifluoromethyl)benzene

• ChemBase编号: 32126
• 分子式: C14H8F6
• 平均质量: 290.2037392
• 单一同位素质量: 290.05301958
• SMILES: FC(F)(c1ccccc1)c1cc(c(cc1)C(F)(F)F)F
• Canonical SMILES: Fc1cc(ccc1C(F)(F)F)C(c1ccccc1)(F)F
• InChI: InChI=1S/C14H8F6/c15-12-8-10(6-7-11(12)14(18,19)20)13(16,17)9-4-2-1-3-5-9/h1-8H
• InChIKey: OATPJHOIFUCJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[difluoro(phenyl)methyl]-2-fluoro-1-(trifluoromethyl)benzene
• IUPAC传统名: 4-[difluoro(phenyl)methyl]-2-fluoro-1-(trifluoromethyl)benzene
• 别名: 4-(Difluorophenylmethyl)-2-fluoro-1-(trifluoromethyl)benzene

登记号

• MDL号: MFCD11845830
• PubChem SID: 160995433
• PubChem CID: 45790648

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.3416643
• LogD (pH = 7.4): 5.3416643
• Log P: 5.3416643
• 摩尔折射率: 62.0523 cm^3
• 极化性: 22.23831 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%