3,5,5,6-tetrafluoro-3,6-bis(trifluoromethyl)-1,4-dioxan-2-one

• ChemBase编号: 12104
• 分子式: C6F10O3
• 平均质量: 310.046432
• 单一同位素质量: 309.96877606
• SMILES: O1C(=O)C(OC(C1(C(F)(F)F)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: O=C1OC(F)(C(F)(F)F)C(OC1(F)C(F)(F)F)(F)F
• InChI: InChI=1S/C6F10O3/c7-2(4(9,10)11)1(17)18-3(8,5(12,13)14)6(15,16)19-2
• InChIKey: CWRPQPNYDDMAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,5,6-tetrafluoro-3,6-bis(trifluoromethyl)-1,4-dioxan-2-one
• IUPAC传统名: 3,5,5,6-tetrafluoro-3,6-bis(trifluoromethyl)-1,4-dioxan-2-one
• 别名: Perfluoro(2-oxo-3,6-dimethyl-1,4-dioxane); Perfluoro(2-oxo-3,6-dimethyl-1,4-dioxane) 97%

登记号

• CAS号: 7309-84-4
• MDL号: MFCD04038350
• PubChem SID: 160975411
• PubChem CID: 110958

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9004393
• LogD (pH = 7.4): 3.9004393
• Log P: 3.9004393
• 摩尔折射率: 33.0259 cm^3
• 极化性: 13.1398735 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 70-70.5°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%