1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-methylidenebutanedioate

• ChemBase编号: 11818
• 分子式: C11H6F12O4
• 平均质量: 430.1437784
• 单一同位素质量: 430.00744731
• SMILES: C(=C)(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)CC(=C)C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H6F12O4/c1-3(5(25)27-7(10(18,19)20)11(21,22)23)2-4(24)26-6(8(12,13)14)9(15,16)17/h6-7H,1-2H2
• InChIKey: OICRDFIVTSEVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-methylidenebutanedioate
• IUPAC传统名: 1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-methylidenebutanedioate
• 别名: Bis(hexafluoroisopropyl)itaconate

登记号

• CAS号: 98452-82-5
• MDL号: MFCD00042168
• PubChem SID: 160975125
• PubChem CID: 2736040

理论计算性质

• Acid pKa: 14.976086
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.517865
• LogD (pH = 7.4): 4.517865
• Log P: 4.517865
• 摩尔折射率: 58.5939 cm^3
• 极化性: 22.162333 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

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%