1,3,5-trifluoro-2,4,6-tris(trifluoromethyl)benzene

• ChemBase编号: 100620
• 分子式: C9F12
• 平均质量: 336.0771384
• 单一同位素质量: 335.98083864
• SMILES: FC(c1c(c(c(c(c1F)C(F)(F)F)F)C(F)(F)F)F)(F)F
• Canonical SMILES: Fc1c(c(F)c(c(c1C(F)(F)F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9F12/c10-4-1(7(13,14)15)5(11)3(9(19,20)21)6(12)2(4)8(16,17)18
• InChIKey: QWZHVIDXHYBBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trifluoro-2,4,6-tris(trifluoromethyl)benzene
• IUPAC传统名: 1,3,5-trifluoro-2,4,6-tris(trifluoromethyl)benzene
• 别名: Perfluoro-(1,3,5-trimethylbenzene)

登记号

• CAS号: 793-92-0
• MDL号: MFCD00156077
• PubChem SID: 162086885
• PubChem CID: 2776390

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.034897
• LogD (pH = 7.4): 5.034897
• Log P: 5.034897
• 摩尔折射率: 44.6283 cm^3
• 极化性: 15.3870125 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

理化性质

• 沸点: 136-137°C/757mm

安全信息

• 保存注意事项: Irritant