4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid

• ChemBase编号: 93457
• 分子式: C10H5F15O2
• 平均质量: 442.121548
• 单一同位素质量: 442.0050027
• SMILES: O=C(CCC(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OC(=O)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27)
• InChIKey: HLBRGVKRZQSQHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid
• 别名: 2H,2H,3H,3H-Perfluorodecanoic acid 97%

登记号

• CAS号: 812-70-4
• MDL号: MFCD00236698
• PubChem SID: 162080142
• PubChem CID: 2783376

理论计算性质

• Acid pKa: 0.10753051
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5818771
• LogD (pH = 7.4): 1.5760406
• Log P: 5.1054335
• 摩尔折射率: 51.0765 cm^3
• 极化性: 19.865578 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Corrosive