2,2,3,4,4,5,5,6,6,7,7-undecafluoroheptan-1-ol

• ChemBase编号: 96997
• 分子式: C7H5F11O
• 平均质量: 314.0964352
• 单一同位素质量: 314.0164752
• SMILES: OCC(C(F)C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)F)(F)F
• InChI: InChI=1S/C7H5F11O/c8-2(4(11,12)1-19)5(13,14)7(17,18)6(15,16)3(9)10/h2-3,19H,1H2
• InChIKey: UFQUKPRALAQKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,4,4,5,5,6,6,7,7-undecafluoroheptan-1-ol
• IUPAC传统名: 2,2,3,4,4,5,5,6,6,7,7-undecafluoroheptan-1-ol
• 别名: 1H,1H,3H,7H-Perfluoroheptan-1-ol

登记号

• CAS号: 82793-41-7
• MDL号: MFCD00156092
• PubChem SID: 162083627
• PubChem CID: 2778067

理论计算性质

• Acid pKa: 12.733051
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0110862
• LogD (pH = 7.4): 3.0110843
• Log P: 3.0110865
• 摩尔折射率: 35.7641 cm^3
• 极化性: 14.240797 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant