4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-yne

• ChemBase编号: 100908
• 分子式: C8HF13
• 平均质量: 344.0727816
• 单一同位素质量: 343.98706689
• SMILES: FC(C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C#C)(F)F
• Canonical SMILES: C#CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8HF13/c1-2-3(6(13,14)15,7(16,17)18)4(9,10)5(11,12)8(19,20)21/h1H
• InChIKey: UEYXJPFQJDFMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-yne
• IUPAC传统名: 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-yne
• 别名: 3,3-Bis(trifluoromethyl)-4,4,5,5,6,6,6-heptafluorohex-1-yne; 1H-Perfluoro(3,3-dimethylhex-1-yne)

登记号

• MDL号: MFCD00155807
• PubChem SID: 162087435
• PubChem CID: 2774857

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.5164785
• LogD (pH = 7.4): 4.5164785
• Log P: 4.5164785
• 摩尔折射率: 39.825 cm^3
• 极化性: 14.482646 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