2-(4-bromophenyl)-3-hydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 194758
• 分子式: C16H9BrO3
• 平均质量: 329.14486
• 单一同位素质量: 327.97350615
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1=C(O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H9BrO3/c17-10-7-5-9(6-8-10)13-14(18)11-3-1-2-4-12(11)15(19)16(13)20/h1-8,20H
• InChIKey: MZXUSAPHKQOJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromophenyl)-3-hydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 2-(4-bromophenyl)-3-hydroxynaphthalene-1,4-dione

登记号

• PubChem SID: 164250668
• PubChem CID: 265892

理论计算性质

• Acid pKa: 7.9274106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.410881
• LogD (pH = 7.4): 3.299637
• Log P: 3.4125006
• 摩尔折射率: 80.2255 cm^3
• 极化性: 29.872278 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds