1,1,1,3,5,5,5-heptafluoropentane-2,2,4,4-tetrol

• ChemBase编号: 8589
• 分子式: C5H5F7O4
• 平均质量: 262.0796224
• 单一同位素质量: 262.00760618
• SMILES: C(C(C(C(C(F)(F)F)(O)O)F)(O)O)(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(O)O)C(C(F)(F)F)(O)O
• InChI: InChI=1S/C5H5F7O4/c6-1(2(13,14)4(7,8)9)3(15,16)5(10,11)12/h1,13-16H
• InChIKey: NZCXKNVJJQJKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,5,5,5-heptafluoropentane-2,2,4,4-tetrol
• IUPAC传统名: 1,1,1,3,5,5,5-heptafluoropentane-2,2,4,4-tetrol
• 别名: 3H-Heptafluoro-2,2,4,4-tetrahydroxypentane; 1,1,1,3,5,5,5-Heptafluoroacetylacetone dihydrate 97%

登记号

• CAS号: 77953-71-0
• MDL号: MFCD02093308
• PubChem SID: 160971896
• PubChem CID: 2774953

理论计算性质

• Acid pKa: 6.7389607
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.67783576
• LogD (pH = 7.4): -0.29090193
• Log P: 0.70243627
• 摩尔折射率: 31.9992 cm^3
• 极化性: 12.793659 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 113-114°C

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%