2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid

• ChemBase编号: 8232
• 分子式: C7H2F12O2
• 平均质量: 346.0704184
• 单一同位素质量: 345.98631794
• SMILES: C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)
• InChIKey: JZHDEEOTEUVLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid
• 别名: 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid; 7H-Perfluoroheptanoic acid 98%; 7H-Dodecafluoroheptanoic acid

登记号

• CAS号: 1546-95-8
• MDL号: MFCD00054694
• PubChem SID: 160971539
• PubChem CID: 15243

理论计算性质

• Acid pKa: -1.3553421
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.39417335
• LogD (pH = 7.4): 0.39397097
• Log P: 3.923436
• 摩尔折射率: 36.1042 cm^3
• 极化性: 14.615938 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 34°C
• 沸点: 175°C/42mm; 190-195°C
• 闪点: none°C
• 密度: 1.792

安全信息

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

产品相关信息

• 纯度: 98%