methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

• ChemBase编号: 100864
• 分子式: C7H3F11O2
• 平均质量: 328.0799552
• 单一同位素质量: 327.99573976
• SMILES: O(C)C(=O)C(C(F)(F)C(F)(F)C(F)(C(F)(F)F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H3F11O2/c1-20-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3
• InChIKey: NJXMLQHJFDKLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
• IUPAC传统名: methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
• 别名: Methyl perfluorohexanoate 98%

登记号

• CAS号: 424-18-0
• MDL号: MFCD06200802
• PubChem SID: 162086787
• PubChem CID: 526464

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8574479
• LogD (pH = 7.4): 3.8574479
• Log P: 3.8574479
• 摩尔折射率: 37.095 cm^3
• 极化性: 14.625302 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 121°C
• 密度: 1.579
• 折射率: 1.3039

安全信息

• 保存注意事项: Flammable