4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol

• ChemBase编号: 7393
• 分子式: C11H7F17O2
• 平均质量: 494.1449344
• 单一同位素质量: 494.0174592
• SMILES: C(C(C(C(C(C(C(C(CC(CO)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C11H7F17O2/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29-30H,1-2H2
• InChIKey: CGRIOEGIXRPCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol
• 别名: 1H,1H,2H,3H,3H-Perfluoroundecane-1,2-diol 97%; 1H,1H,2H,3H,3H-Perfluoroundecan-1,2-diol

登记号

• CAS号: 94159-84-9
• MDL号: MFCD00044096
• PubChem SID: 160970700
• PubChem CID: 2776406

理论计算性质

• Acid pKa: 14.1243105
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.980986
• LogD (pH = 7.4): 4.980986
• Log P: 4.980986
• 摩尔折射率: 56.8017 cm^3
• 极化性: 22.351606 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 114-116°C
• 沸点: 125-135°C/0.8mm
• 密度: 1.348

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%