1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase编号: 96337
• 分子式: C16H10ClF3O
• 平均质量: 310.6982096
• 单一同位素质量: 310.03722728
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H10ClF3O/c17-14-8-4-12(5-9-14)15(21)10-3-11-1-6-13(7-2-11)16(18,19)20/h1-10H
• InChIKey: WISCZQPKOCVKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC传统名: 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• 别名: 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

登记号

• MDL号: MFCD00176693
• PubChem SID: 162082986
• PubChem CID: 5709416

理论计算性质

• Acid pKa: 16.829794
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.3722186
• LogD (pH = 7.4): 5.3722186
• Log P: 5.3722186
• 摩尔折射率: 77.6555 cm^3
• 极化性: 28.23541 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false