1-chloro-3-[(3-chloro-4,4,4-trifluoro-2-phenylbut-1-en-1-yl)oxy]benzene

• ChemBase编号: 96447
• 分子式: C16H11Cl2F3O
• 平均质量: 347.1591496
• 单一同位素质量: 346.01390499
• SMILES: O(c1cc(ccc1)Cl)/C=C(/c1ccccc1)\C(C(F)(F)F)Cl
• Canonical SMILES: Clc1cccc(c1)O/C=C(\C(C(F)(F)F)Cl)/c1ccccc1
• InChI: InChI=1S/C16H11Cl2F3O/c17-12-7-4-8-13(9-12)22-10-14(15(18)16(19,20)21)11-5-2-1-3-6-11/h1-10,15H
• InChIKey: FVYWMGJCGMIVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-3-[(3-chloro-4,4,4-trifluoro-2-phenylbut-1-en-1-yl)oxy]benzene
• IUPAC传统名: 1-chloro-3-[(3-chloro-4,4,4-trifluoro-2-phenylbut-1-en-1-yl)oxy]benzene
• 别名: 1-chloro-3-[(3-chloro-4,4,4-trifluoro-2-phenylbut-1-enyl)oxy]benzene

登记号

• MDL号: MFCD02090167
• PubChem SID: 162083096
• PubChem CID: 2781517

理论计算性质

• Acid pKa: 16.78908
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.915511
• LogD (pH = 7.4): 5.915511
• Log P: 5.915511
• 摩尔折射率: 81.0147 cm^3
• 极化性: 30.76507 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false