3-(5-bromo-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

• ChemBase编号: 84940
• 分子式: C16H13BrO2
• 平均质量: 317.17722
• 单一同位素质量: 316.00989166
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1cc(ccc1O)Br
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C16H13BrO2/c1-11-2-4-12(5-3-11)15(18)8-6-13-10-14(17)7-9-16(13)19/h2-10,19H,1H3
• InChIKey: ZSUBZRVGYKESBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-bromo-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC传统名: 3-(5-bromo-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• 别名: 3-(5-bromo-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00220198
• PubChem SID: 162072056
• PubChem CID: 5712144

理论计算性质

• Acid pKa: 8.433356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.868431
• LogD (pH = 7.4): 4.8307176
• Log P: 4.868934
• 摩尔折射率: 81.5219 cm^3
• 极化性: 30.398684 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true