3-bromo-4-(dibromomethyl)-5-hydroxy-2,5-dihydrofuran-2-one

• ChemBase编号: 162821
• 分子式: C5H3Br3O3
• 平均质量: 350.78752
• 单一同位素质量: 347.76322996
• SMILES: C1(=C(C(OC1=O)O)C(Br)Br)Br
• Canonical SMILES: BrC(C1=C(Br)C(=O)OC1O)Br
• InChI: InChI=1S/C5H3Br3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H
• InChIKey: FAPCZAUMFXUDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-4-(dibromomethyl)-5-hydroxy-2,5-dihydrofuran-2-one
• IUPAC传统名: 3-bromo-4-(dibromomethyl)-5-hydroxy-5H-furan-2-one
• 别名: BMX 3; 3-Bromo-4-(dibromomethyl)-5-hydroxy-2(5H)-furanone

登记号

• CAS号: 132059-53-1
• PubChem SID: 162256956
• PubChem CID: 154418

理论计算性质

• Acid pKa: 11.514091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2445492
• LogD (pH = 7.4): 1.2445163
• Log P: 1.2445496
• 摩尔折射率: 49.6816 cm^3
• 极化性: 19.816532 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Pale Yellow Solid
• 熔点: 64-66°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B683300

A brominated analog of the highly mutagenic drinking water micropollutant MX (C365665). Carcinogenic.

参考文献

• Hakulinen, P., et al.: Toxicol. Lett., 151, 439 (2004)
• Richardson, S., et al.: Mutat. Res., 636, 178 (2004)
• Kim, J., et al.: Environ. Toxicol., 23, 319 (2004)