4,4,5,5,6,6,6-heptafluorohexanoic acid

• ChemBase编号: 6586
• 分子式: C6H5F7O2
• 平均质量: 242.0915224
• 单一同位素质量: 242.01777694
• SMILES: C(=O)(CCC(C(C(F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OC(=O)CCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)
• InChIKey: ISFKSWMQWIRDNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,6-heptafluorohexanoic acid
• IUPAC传统名: 4,4,5,5,6,6,6-heptafluorohexanoic acid
• 别名: 4,4,5,5,6,6,6-Heptafluorohexanoic acid; 4,4,5,5,6,6,6-Heptafluorocaproic acid; 4,4,5,5,6,6,6-Heptafluorohexanoic acid; 2H,2H,3H,3H-Perfluorohexanoic acid 97%

登记号

• CAS号: 356-02-5
• MDL号: MFCD00077553
• PubChem SID: 160969893
• PubChem CID: 2774909

理论计算性质

• Acid pKa: 2.7066536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.41797644
• LogD (pH = 7.4): -1.1978118
• Log P: 2.3028624
• 摩尔折射率: 32.4045 cm^3
• 极化性: 12.26583 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 38-39°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: 97%