(2E)-4,4,5,5,6,6,6-heptafluorohex-2-en-1-ol

• ChemBase编号: 11972
• 分子式: C6H5F7O
• 平均质量: 226.0921224
• 单一同位素质量: 226.02286232
• SMILES: FC(C(C(/C=C/CO)(F)F)(F)F)(F)F
• Canonical SMILES: OC/C=C/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F7O/c7-4(8,2-1-3-14)5(9,10)6(11,12)13/h1-2,14H,3H2/b2-1+
• InChIKey: FJRYHIWIYHYOTE-OWOJBTEDSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-4,4,5,5,6,6,6-heptafluorohex-2-en-1-ol; 4,4,5,5,6,6,6-heptafluorohex-2-en-1-ol
• IUPAC传统名: (2E)-4,4,5,5,6,6,6-heptafluorohex-2-en-1-ol; 4,4,5,5,6,6,6-heptafluorohex-2-en-1-ol
• 别名: 4,4,5,5,6,6,6-Heptafluorohex-2-en-1-ol; 4,4,5,5,6,6,6-Heptafluorohex-2-en-1-ol 97%

登记号

• CAS号: 679-03-8; 37759-88-9
• MDL号: MFCD00155829
• PubChem SID: 160975279
• PubChem CID: 5708520

理论计算性质

• Acid pKa: 15.609656
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3650203
• LogD (pH = 7.4): 2.3650203
• Log P: 2.3650203
• 摩尔折射率: 33.366 cm^3
• 极化性: 11.831593 Å^3
• 极化表面积: 20.23 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

• 沸点: 60-65.5°C/28mm; 80-81°C/37mm
• 密度: 1.4729
• 折射率: 1.3383

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%