1-(2,2,2-trifluoroethyl)-2,4-bis(trifluoromethyl)benzene

• ChemBase编号: 29784
• 分子式: C10H5F9
• 平均质量: 296.1323288
• 单一同位素质量: 296.02475414
• SMILES: c1(c(cc(cc1)C(F)(F)F)C(F)(F)F)CC(F)(F)F
• Canonical SMILES: FC(Cc1ccc(cc1C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C10H5F9/c11-8(12,13)4-5-1-2-6(9(14,15)16)3-7(5)10(17,18)19/h1-3H,4H2
• InChIKey: IYPFSMLQVWRPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2,2-trifluoroethyl)-2,4-bis(trifluoromethyl)benzene
• IUPAC传统名: 1-(2,2,2-trifluoroethyl)-2,4-bis(trifluoromethyl)benzene
• 别名: 1-(2,2,2-Trifluoroethyl)-2,4-bis-(trifluoromethyl)benzene

登记号

• MDL号: MFCD11100530
• PubChem SID: 160993091
• PubChem CID: 45790475

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.8770943
• LogD (pH = 7.4): 4.8770943
• Log P: 4.8770943
• 摩尔折射率: 48.4309 cm^3
• 极化性: 16.71792 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

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%