[3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanol

• ChemBase编号: 9812
• 分子式: C15H10F6O
• 平均质量: 320.2297192
• 单一同位素质量: 320.06358426
• SMILES: OC(c1cc(ccc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H10F6O/c16-14(17,18)11-6-4-9(5-7-11)13(22)10-2-1-3-12(8-10)15(19,20)21/h1-8,13,22H
• InChIKey: DEIGXBAZAOVYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanol
• IUPAC传统名: [3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanol
• 别名: 3,4'-Bis(trifluoromethyl)benzhydrol 97%; 3,4'-Bis(trifluoromethyl)benzhydrol

登记号

• CAS号: 203915-48-4
• MDL号: MFCD00045091
• PubChem SID: 160973119
• PubChem CID: 2736114

理论计算性质

• Acid pKa: 13.635179
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.7458334
• LogD (pH = 7.4): 4.745833
• Log P: 4.7458334
• 摩尔折射率: 69.1041 cm^3
• 极化性: 24.78502 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

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%