1,1,1,3,3,3-hexafluoro-2-{4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl}propan-2-ol

• ChemBase编号: 15247
• 分子式: C18H10F12O2
• 平均质量: 486.2516384
• 单一同位素质量: 486.0489182
• SMILES: c1c(ccc(c1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C18H10F12O2/c19-15(20,21)13(31,16(22,23)24)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(32,17(25,26)27)18(28,29)30/h1-8,31-32H
• InChIKey: JCNFGVSJUHFARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,3,3-hexafluoro-2-{4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl}propan-2-ol
• IUPAC传统名: 1,1,1,3,3,3-hexafluoro-2-{4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl}propan-2-ol
• 别名: 4,4'-Bis(2-hydroxyhexafluoroisopropyl)biphenyl; 4,4'-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)biphenyl; 4,4'-Bis[perfluoro(2-hydroxyprop-2-yl)]biphenyl; 2,2'-(Biphenyl-4,4'-diyl)bis(1,1,1,3,3,3-hexafluoropropan-2-ol) 97%

登记号

• CAS号: 2180-30-5
• MDL号: MFCD00041494
• PubChem SID: 160978554
• PubChem CID: 137469

理论计算性质

• Acid pKa: 7.1090517
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.86262
• LogD (pH = 7.4): 5.282053
• Log P: 5.873228
• 摩尔折射率: 85.746 cm^3
• 极化性: 31.817326 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 125-126°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: 98%