dodecafluorooctanedioic acid

• ChemBase编号: 9387
• 分子式: C8H2F12O4
• 平均质量: 390.0799184
• 单一同位素质量: 389.97614718
• SMILES: OC(=O)C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H2F12O4/c9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h(H,21,22)(H,23,24)
• InChIKey: QYCPVKMFWNBDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dodecafluorooctanedioic acid
• IUPAC传统名: dodecafluorooctanedioic acid
• 别名: Dodecafluorosuberic acid; Dodecafluorosuberic acid; Perfluorosuberic acid 98%

登记号

• CAS号: 678-45-5
• MDL号: MFCD00153146
• PubChem SID: 160972694
• PubChem CID: 2733268

理论计算性质

• Acid pKa: -1.5450073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1182327
• LogD (pH = 7.4): -3.118823
• Log P: 3.9401047
• 摩尔折射率: 42.4466 cm^3
• 极化性: 17.186668 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 133-136°C; 139-144°C
• 沸点: >250°C

安全信息

• 保存注意事项: CORROSIVE; Corrosive
• TSCA收录: false

产品相关信息

• 纯度: 98%