2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecane-1,12-diol

• ChemBase编号: 6475
• 分子式: C12H6F20O2
• 平均质量: 562.142904
• 单一同位素质量: 562.00484383
• SMILES: C(C(C(C(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OCC(C(C(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H6F20O2/c13-3(14,1-33)5(17,18)7(21,22)9(25,26)11(29,30)12(31,32)10(27,28)8(23,24)6(19,20)4(15,16)2-34/h33-34H,1-2H2
• InChIKey: MBKZIVRAOJBYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecane-1,12-diol
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecane-1,12-diol
• 别名: 1H,1H,12H,12H-全氟-1,12-十二烷二醇; 1H,1H,12H,12H-Perfluoro-1,12-dodecanediol; 1H,1H,12H,12H-Perfluoro-1,12-dodecanediol; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluorododecane-1,12-diol; 1H,1H,12H,12H-Perfluorododecane-1,12-diol 96%

登记号

• CAS号: 183162-43-8
• EC号: 000-000-0
• MDL号: MFCD00236625
• PubChem SID: 160969782
• PubChem CID: 2776100

理论计算性质

• Acid pKa: 12.320049
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.797748
• LogD (pH = 7.4): 5.797743
• Log P: 5.797748
• 摩尔折射率: 61.2336 cm^3
• 极化性: 24.41596 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 156-160°C; 156-160°C; 160-163°C
• 沸点: 170°C/5mm; 170°C/5mm
• 闪点: none°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false; 否

产品相关信息

• 纯度: 96%; tech. 90%