3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-yne

• ChemBase编号: 98378
• 分子式: C6HF9
• 平均质量: 244.0577688
• 单一同位素质量: 243.99345401
• SMILES: FC(F)(F)C(C(C(F)(F)F)(F)F)(C#C)F
• Canonical SMILES: C#CC(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6HF9/c1-2-3(7,5(10,11)12)4(8,9)6(13,14)15/h1H
• InChIKey: VMTQDLURMUVDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-yne
• IUPAC传统名: 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pent-1-yne
• 别名: 3,4,4,5,5,5-Hexafluoro-3-trifluoromethylpent-1-yne

登记号

• MDL号: MFCD00155875
• PubChem SID: 162084816
• PubChem CID: 2782535

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.1949687
• LogD (pH = 7.4): 3.1949687
• Log P: 3.1949687
• 摩尔折射率: 29.2774 cm^3
• 极化性: 10.652191 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: true

分子性质

安全信息

• 保存注意事项: Irritant