1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-2,7-bis(trifluoromethyl)octane

• ChemBase编号: 98701
• 分子式: C10F22
• 平均质量: 538.0718704
• 单一同位素质量: 537.96487084
• SMILES: FC(F)(C(F)(F)C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)F
• InChI: InChI=1S/C10F22/c11-1(7(21,22)23,8(24,25)26)3(13,14)5(17,18)6(19,20)4(15,16)2(12,9(27,28)29)10(30,31)32
• InChIKey: OBAVAMUHCSFDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-2,7-bis(trifluoromethyl)octane
• IUPAC传统名: perfluoro-2,7-dimethyloctane
• 别名: Perfluoro-2,7-dimethyloctane 97%

登记号

• CAS号: 3021-63-4
• MDL号: MFCD00233699
• PubChem SID: 162085085
• PubChem CID: 18184

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.163532
• LogD (pH = 7.4): 7.163532
• Log P: 7.163532
• 摩尔折射率: 50.7614 cm^3
• 极化性: 20.133818 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 144-145°C
• 密度: 1.848
• 折射率: 1.283

安全信息

• 保存注意事项: Irritant