2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol

• ChemBase编号: 8112
• 分子式: C9H3F17O
• 平均质量: 450.0923744
• 单一同位素质量: 449.99124446
• SMILES: C(CO)(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2
• InChIKey: OZJOKWZATUYTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol
• IUPAC传统名: 2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol
• 别名: 1H,1H-Perfluoro(3,5,5-trimethylhexan-1-ol); 1H,1H-Perfluoro-3,5,5-trimethyl-1-hexanol

登记号

• CAS号: 232267-34-4
• MDL号: MFCD01320737
• PubChem SID: 160971419
• PubChem CID: 2776397

理论计算性质

• Acid pKa: 12.704208
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.7379155
• LogD (pH = 7.4): 4.737913
• Log P: 4.7379155
• 摩尔折射率: 48.1472 cm^3
• 极化性: 18.423239 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 52°C/0.1mm
• 闪点: none°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 84%

详细说明

Apollo Scientific Ltd - PC1021

Purity 84% balance of product other isomers.Liquid at room temperature