2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octanoic acid

• ChemBase编号: 6678
• 分子式: C10HF19O2
• 平均质量: 514.0834008
• 单一同位素质量: 513.96731545
• SMILES: C(C(=O)O)(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,8(21,22)23)5(15,16)7(19,20)6(17,18)4(14,9(24,25)26)10(27,28)29/h(H,30,31)
• InChIKey: KZUSAXRVIONPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octanoic acid
• IUPAC传统名: 2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octanoic acid
• 别名: Perfluoro-3,7-dimethyloctanoic acid; 3,7-Bis(trifluoromethyl)-2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluorooctanoic acid

登记号

• CAS号: 172155-07-6
• MDL号: MFCD01320738
• PubChem SID: 160969985
• PubChem CID: 2776093

理论计算性质

• Acid pKa: -9.195671
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4613297
• LogD (pH = 7.4): 2.4613297
• Log P: 5.9907975
• 摩尔折射率: 51.5461 cm^3
• 极化性: 20.554857 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

理化性质

• 沸点: 95°C/20mm
• 闪点: none°C

安全信息

• 保存注意事项: CORROSIVE; Corrosive/Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%

详细说明

Apollo Scientific Ltd - PC1214

Liquid at room temperature