6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexa-1,3-diene

• ChemBase编号: 94351
• 分子式: C8H5F9
• 平均质量: 272.1109288
• 单一同位素质量: 272.02475414
• SMILES: FC(C(/C=C/C=C)(C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: C=C/C=C/C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H5F9/c1-2-3-4-5(6(9,10)11,7(12,13)14)8(15,16)17/h2-4H,1H2
• InChIKey: NRFBLIGDSNBZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexa-1,3-diene
• IUPAC传统名: 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexa-1,3-diene
• 别名: 5,5-Bis(trifluoromethyl)-6,6,6-trifluorohexa-1,3-diene

登记号

• MDL号: MFCD09998043
• PubChem SID: 162081005
• PubChem CID: 5708373

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.1455755
• LogD (pH = 7.4): 4.1455755
• Log P: 4.1455755
• 摩尔折射率: 42.3901 cm^3
• 极化性: 14.332576 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant