2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid

• ChemBase编号: 7546
• 分子式: C9H9F7O4
• 平均质量: 314.1541824
• 单一同位素质量: 314.03890631
• SMILES: C(CCC(C(C(F)(F)F)(F)F)(F)F)C(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(=O)O)CCCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)3-1-2-4(5(17)18)6(19)20/h4H,1-3H2,(H,17,18)(H,19,20)
• InChIKey: CGCPPBXAEGMASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid
• IUPAC传统名: 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid
• 别名: 2-(4,4,5,5,6,6,6-Heptafluorohexyl)malonic acid

登记号

• CAS号: 244022-64-8
• MDL号: MFCD01862051
• PubChem SID: 160970853
• PubChem CID: 2774917

理论计算性质

• Acid pKa: 2.2148278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0072193
• LogD (pH = 7.4): -3.216006
• Log P: 2.9266787
• 摩尔折射率: 47.8982 cm^3
• 极化性: 18.211351 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 114-115°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false