methyl 5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoate

• ChemBase编号: 97518
• 分子式: C6H3ClF8O2
• 平均质量: 294.5270456
• 单一同位素质量: 293.96938278
• SMILES: O(C(=O)C(F)(C(F)(F)C(C(Cl)(F)F)(F)F)F)C
• Canonical SMILES: COC(=O)C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H3ClF8O2/c1-17-2(16)3(8,9)4(10,11)5(12,13)6(7,14)15/h1H3
• InChIKey: DYXUHHLEYWWLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoate
• IUPAC传统名: methyl 5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoate
• 别名: Methyl 5-chloroperfluoropentanoate

登记号

• MDL号: MFCD00155684
• PubChem SID: 162084125
• PubChem CID: 2782487

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3634918
• LogD (pH = 7.4): 3.3634918
• Log P: 3.3634918
• 摩尔折射率: 37.2618 cm^3
• 极化性: 14.549076 Å^3
• 极化表面积: 26.3 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