8-bromo-5-methyl-3,10,13-trioxatricyclo[7.4.0.0^{2,6}]trideca-1,4,6,8-tetraene-4-carboxylic acid

• ChemBase编号: 25057
• 分子式: C12H9BrO5
• 平均质量: 313.10086
• 单一同位素质量: 311.96333539
• SMILES: c12c(c(c(o1)C(=O)O)C)cc(c1c2OCCO1)Br
• Canonical SMILES: OC(=O)c1oc2c(c1C)cc(c1c2OCCO1)Br
• InChI: InChI=1S/C12H9BrO5/c1-5-6-4-7(13)10-11(17-3-2-16-10)9(6)18-8(5)12(14)15/h4H,2-3H2,1H3,(H,14,15)
• InChIKey: RPKZMRLNUJAGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-5-methyl-3,10,13-trioxatricyclo[7.4.0.0^{2,6}]trideca-1,4,6,8-tetraene-4-carboxylic acid
• IUPAC传统名: 8-bromo-5-methyl-3,10,13-trioxatricyclo[7.4.0.0^{2,6}]trideca-1,4,6,8-tetraene-4-carboxylic acid
• 别名: 5-Bromo-7-methyl-2,3-dihydrofuro-[2,3-f][1,4]benzodioxine-8-carboxylic acid

登记号

• MDL号: MFCD00514040
• PubChem SID: 160988364
• PubChem CID: 28307360

理论计算性质

• Acid pKa: 2.9743402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.019355092
• LogD (pH = 7.4): -0.97229975
• Log P: 2.5052598
• 摩尔折射率: 65.6542 cm^3
• 极化性: 26.09284 Å^3
• 极化表面积: 68.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false