1,1,1,6,6,6-hexafluoro-2,5-diphenylhex-3-yne-2,5-diol

• ChemBase编号: 100747
• 分子式: C18H12F6O2
• 平均质量: 374.2770992
• 单一同位素质量: 374.07414894
• SMILES: FC(C(c1ccccc1)(C#CC(c1ccccc1)(C(F)(F)F)O)O)(F)F
• Canonical SMILES: OC(C(F)(F)F)(c1ccccc1)C#CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C18H12F6O2/c19-17(20,21)15(25,13-7-3-1-4-8-13)11-12-16(26,18(22,23)24)14-9-5-2-6-10-14/h1-10,25-26H
• InChIKey: CAWQSBSWIGDWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,6,6,6-hexafluoro-2,5-diphenylhex-3-yne-2,5-diol
• IUPAC传统名: 1,1,1,6,6,6-hexafluoro-2,5-diphenylhex-3-yne-2,5-diol
• 别名: 1,4-双(三氟甲基)-1,4-联苯-2-丁炔-1,4-二醇; 1,1,1,6,6,6-Hexafluoro-2,5-diphenylhex-3-yn-2,5-diol; 1,4-Bis(trifluoromethyl)-1,4-diphenyl-2-butyn-1,4-diol

登记号

• CAS号: 247170-26-9
• MDL号: MFCD01320802
• PubChem SID: 24879817; 162086763
• PubChem CID: 2774988

理论计算性质

• Acid pKa: 8.69359
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.5910974
• LogD (pH = 7.4): 4.569621
• Log P: 4.5913754
• 摩尔折射率: 82.362 cm^3
• 极化性: 29.854927 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: true

分子性质

理化性质

• 熔点: 84-89 °C(lit.)

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 线性分子式: C6H5C(CF3)(OH)C≡C(OH)(CF3)C6H5

详细说明

Sigma Aldrich - 559350

包装
1 g in glass bottle