bis[3,5-bis(trifluoromethyl)phenyl]methanol

• ChemBase编号: 6779
• 分子式: C17H8F12O
• 平均质量: 456.2256584
• 单一同位素质量: 456.03835352
• SMILES: c1(cc(cc(c1)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H8F12O/c18-14(19,20)9-1-7(2-10(5-9)15(21,22)23)13(30)8-3-11(16(24,25)26)6-12(4-8)17(27,28)29/h1-6,13,30H
• InChIKey: DUCQGUCBWHWEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis[3,5-bis(trifluoromethyl)phenyl]methanol
• IUPAC传统名: bis[3,5-bis(trifluoromethyl)phenyl]methanol
• 别名: 3,3',5,5'-四(三氟甲基)二苯基甲醇; 3,3',5,5'-Tetrakis(trifluoromethyl)benzhydrol; 3,3',5,5'-Tetrakis(trifluoromethyl)benzhydrol 97%; Bis[3,5-bis(trifluoromethyl)phenyl] carbinol; 3,3',5,5'-Tetrakis(trifluoromethyl)benzhydrol

登记号

• CAS号: 87901-76-6
• MDL号: MFCD00042475
• PubChem SID: 160970086
• PubChem CID: 2776818

理论计算性质

• Acid pKa: 13.425545
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.50153
• LogD (pH = 7.4): 6.5015297
• Log P: 6.50153
• 摩尔折射率: 81.0515 cm^3
• 极化性: 28.213882 Å^3
• 极化表面积: 20.23 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

• 熔点: 147-149°C; 148°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false; 否

产品相关信息

• 纯度: 97%