3,4,4,4-tetrafluoro-3-(heptafluoropropoxy)but-1-yne

• ChemBase编号: 94627
• 分子式: C7HF11O
• 平均质量: 310.0646752
• 单一同位素质量: 309.98517507
• SMILES: O(C(C(C(F)(F)F)(F)F)(F)F)C(C#C)(F)C(F)(F)F
• Canonical SMILES: C#CC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7HF11O/c1-2-3(8,5(11,12)13)19-7(17,18)4(9,10)6(14,15)16/h1H
• InChIKey: MNPYMESHIYJAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,4,4-tetrafluoro-3-(heptafluoropropoxy)but-1-yne
• IUPAC传统名: 3,4,4,4-tetrafluoro-3-(heptafluoropropoxy)but-1-yne
• 别名: 3,4,4,4-Tetrafluoro-3-(heptafluoroprop-1-oxy)but-1-yne

登记号

• MDL号: MFCD00155929
• PubChem SID: 162081281
• PubChem CID: 2776673

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4420204
• LogD (pH = 7.4): 4.4420204
• Log P: 4.4420204
• 摩尔折射率: 36.4826 cm^3
• 极化性: 13.396973 Å^3
• 极化表面积: 9.23 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