3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal

• ChemBase编号: 94349
• 分子式: C8H3F13O
• 平均质量: 362.0880616
• 单一同位素质量: 361.99763158
• SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)CC=O)F
• Canonical SMILES: O=CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2
• InChIKey: WJSFZGPTEQNWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal
• IUPAC传统名: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanal
• 别名: 1H,2H,2H-Perfluorooctaldehyde; 1H,2H,2H-Perfluorooctanal

登记号

• MDL号: MFCD00156024
• PubChem SID: 162081003
• PubChem CID: 2776269

理论计算性质

• Acid pKa: 4.8251867
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4294417
• LogD (pH = 7.4): 1.7057191
• Log P: 4.1862144
• 摩尔折射率: 40.6177 cm^3
• 极化性: 15.706204 Å^3
• 极化表面积: 17.07 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

• 沸点: 80°C

安全信息

• 保存注意事项: Irritant