4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl 2-methylprop-2-enoate

• ChemBase编号: 98775
• 分子式: C12H11F11O3
• 平均质量: 412.1963752
• 单一同位素质量: 412.05325463
• SMILES: O(CC(O)CC(C(F)(F)C(C(F)(F)F)(C(F)(F)F)F)(F)F)C(=O)C(=C)C
• Canonical SMILES: OC(CC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)COC(=O)C(=C)C
• InChI: InChI=1S/C12H11F11O3/c1-5(2)7(25)26-4-6(24)3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23/h6,24H,1,3-4H2,2H3
• InChIKey: LZKRGSPBGVICLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl 2-methylprop-2-enoate
• IUPAC传统名: 4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl 2-methylprop-2-enoate
• 别名: 2-Hydroxy-4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)hept-1-yl 2-methylprop-2-enoate; 1H,1H,2H,3H,3H-Perfluoro(2-hydroxy-6-methylhept-1-yl) methacrylate

登记号

• CAS号: 16083-79-7
• MDL号: MFCD00236097
• PubChem SID: 162085141
• PubChem CID: 2776198

理论计算性质

• Acid pKa: 14.232301
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.443697
• LogD (pH = 7.4): 4.4436965
• Log P: 4.443697
• 摩尔折射率: 61.2281 cm^3
• 极化性: 23.363516 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 83-86°C/0.8mm
• 密度: 1.48
• 折射率: 1.355

安全信息

• 保存注意事项: Flammable/Keep Cold