ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

• ChemBase编号: 93585
• 分子式: C8H5F11O3
• 平均质量: 358.1059352
• 单一同位素质量: 358.00630444
• SMILES: O(C(F)(C(C(F)(F)F)(F)F)F)C(F)(C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8H5F11O3/c1-2-21-3(20)4(9,6(12,13)14)22-8(18,19)5(10,11)7(15,16)17/h2H2,1H3
• InChIKey: HJLWKGDZOZTKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• IUPAC传统名: ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• 别名: Ethyl perfluoro(2-methyl-3-oxahexanoate)

登记号

• CAS号: 79851-29-9
• MDL号: MFCD00407317
• PubChem SID: 162080270
• PubChem CID: 2782595

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.499001
• LogD (pH = 7.4): 4.499001
• Log P: 4.499001
• 摩尔折射率: 44.6549 cm^3
• 极化性: 17.069881 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant