2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione

• ChemBase编号: 121941
• 分子式: C6H2Br2O4
• 平均质量: 297.88568
• 单一同位素质量: 295.83198254
• SMILES: C1(=C(C(=O)C(=C(C1=O)O)Br)O)Br
• Canonical SMILES: OC1=C(Br)C(=O)C(=C(C1=O)Br)O
• InChI: InChI=1S/C6H2Br2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H
• InChIKey: GMZWPTALVQRAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
• IUPAC传统名: 2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
• 别名: 2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione; 2,5-Dibromo-3,6-dihydroxy-2,5-cyclohexadiene-1,4-dione; 2,5-Dibromo-3,6-dihydroxy-p-benzoquinone; 2,5-Dibromo-3,6-dihydroxyquinone; 2,5-Dihydroxy-3,6-dibromo-1,4-benzoquinone; NSC 36928; Bromanilic Acid

登记号

• CAS号: 4370-59-6
• PubChem SID: 162216294
• PubChem CID: 78078

理论计算性质

• LogD (pH = 7.4): -1.1507925
• Log P: 1.094119
• 摩尔折射率: 50.1822 cm^3
• 极化性: 18.30498 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 5.138138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5757754

分子性质

理化性质

• 溶解度: DMSO
• 外观: Reddish-Orange Solid
• 熔点: >255°C (dec.)

安全信息

• 保存条件: Amber Vial, Refrigerator

详细说明

Toronto Research Chemicals - B678405

A benzoquinone derivative that acts as an electron acceptor in cationic polymerization.

参考文献

• Heublein, G, et al.: Acta Polymerica, 33, 509 (1982)