4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol

• ChemBase编号: 7392
• 分子式: C9H7F13O2
• 平均质量: 394.1299216
• 单一同位素质量: 394.02384632
• SMILES: FC(C(C(C(C(C(CC(CO)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C9H7F13O2/c10-4(11,1-3(24)2-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,23-24H,1-2H2
• InChIKey: DAHZCNRVTNHGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol
• 别名: 1H,1H,2H,3H,3H-全氟壬烷-1,2-二醇; 4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononane-1,2-diol; 1H,1H,2H,3H,3H-Perfluorononane-1,2-diol 97%; 1H,1H,2H,3H,3H-Perfluorononane-1,2-diol; 1H,1H,2H,3H,3H-Perfluorononane-1,2-diol

登记号

• CAS号: 107650-06-6
• EC号: 000-000-0
• MDL号: MFCD00042262
• PubChem SID: 160970699
• PubChem CID: 550014

理论计算性质

• Acid pKa: 14.1243105
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.579701
• LogD (pH = 7.4): 3.579701
• Log P: 3.579701
• 摩尔折射率: 47.4657 cm^3
• 极化性: 18.542137 Å^3
• 极化表面积: 40.46 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

• 熔点: 60-64°C; 63.5-64°C; 63-64°C
• 沸点: 120-130°C; 120-130°C
• 闪点: >150°C; >150°C(302°F)

安全信息

• 保存注意事项: Irritant
• TSCA收录: false; 否

产品相关信息

• 纯度: 95%; 97%