methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

• ChemBase编号: 95393
• 分子式: C8H4F12O2
• 平均质量: 360.0969984
• 单一同位素质量: 360.00196801
• SMILES: O(C(=O)C(C(F)(C(C(F)(F)C(F)(C(F)F)F)(F)F)F)(F)F)C
• Canonical SMILES: COC(=O)C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H4F12O2/c1-22-3(21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(9)10/h2H,1H3
• InChIKey: OJPGHRSOBKDLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• IUPAC传统名: methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• 别名: 7H-Perfluoroheptanoic acid methyl ester; Methyl 7H-perfluoroheptanoate 97%

登记号

• CAS号: 84567-13-5
• MDL号: MFCD00155771
• PubChem SID: 162082042
• PubChem CID: 2775471

理论计算性质

• Acid pKa: 19.786774
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.06933
• LogD (pH = 7.4): 4.06933
• Log P: 4.06933
• 摩尔折射率: 40.8733 cm^3
• 极化性: 16.370434 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant