2-(2-bromophenoxy)-1-(2,4-dihydroxyphenyl)ethan-1-one

• ChemBase编号: 180609
• 分子式: C14H11BrO4
• 平均质量: 323.13874
• 单一同位素质量: 321.98407083
• SMILES: c1(c(cc(cc1)O)O)C(=O)COc1c(Br)cccc1
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)COc1ccccc1Br
• InChI: InChI=1S/C14H11BrO4/c15-11-3-1-2-4-14(11)19-8-13(18)10-6-5-9(16)7-12(10)17/h1-7,16-17H,8H2
• InChIKey: LDDWVJINSMJWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-bromophenoxy)-1-(2,4-dihydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-(2-bromophenoxy)-1-(2,4-dihydroxyphenyl)ethanone

登记号

• PubChem SID: 164236519
• PubChem CID: 729510

理论计算性质

• Acid pKa: 7.798697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8572564
• LogD (pH = 7.4): 3.714656
• Log P: 3.8594189
• 摩尔折射率: 74.0075 cm^3
• 极化性: 28.401773 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds