1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol

• ChemBase编号: 6464
• 分子式: C12H5F12IO2
• 平均质量: 536.0522084
• 单一同位素质量: 535.91426604
• SMILES: c1c(cc(cc1I)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: Ic1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C12H5F12IO2/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h1-3,26-27H
• InChIKey: KVOQFAYORNCNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol
• IUPAC传统名: 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol
• 别名: 3,5-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropyl)-iodobenzene; 1,3-Bis[perfluoro(2-hydroxyprop-2-yl)]-5-iodobenzene; 1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)-5-iodobenzene; 2,2'-(5-Iodobenzene-1,3-diyl)bis(1,1,1,3,3,3-hexafluoropropan-2-ol)

登记号

• CAS号: 53173-72-1
• MDL号: MFCD04038221
• PubChem SID: 160969771
• PubChem CID: 2737797

理论计算性质

• Acid pKa: 7.036968
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.1424413
• LogD (pH = 7.4): 4.4944663
• Log P: 5.1549473
• 摩尔折射率: 73.9723 cm^3
• 极化性: 27.662111 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 80-81°C
• 折射率: 1.4385; 104385

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%