2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal hydrate

• ChemBase编号: 8228
• 分子式: C7H4F12O2
• 平均质量: 348.0862984
• 单一同位素质量: 348.00196801
• SMILES: C(C(C(C(C(C(C=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.O
• Canonical SMILES: O=CC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.O
• InChI: InChI=1S/C7H2F12O.H2O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20;/h1-2H;1H2
• InChIKey: GBQQXQLXFLWITB-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-dodecafluoroheptanal hydrate
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal hydrate
• 别名: 7H-Dodecafluoroheptanealdehyde hydrate

登记号

• CAS号: 812-87-3
• MDL号: MFCD00792412
• PubChem SID: 160971535
• PubChem CID: 45074727

理论计算性质

• Acid pKa: 19.786774
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7648199
• LogD (pH = 7.4): 3.7648199
• Log P: 3.7648199
• 摩尔折射率: 35.1788 cm^3
• 极化性: 13.954733 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 67°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%