5-bromo-1-benzothiophene-2-carbaldehyde

• ChemBase编号: 53857
• 分子式: C9H5BrOS
• 平均质量: 241.1044
• 单一同位素质量: 239.92444778
• SMILES: c1(cc2c(s1)ccc(c2)Br)C=O
• Canonical SMILES: O=Cc1cc2c(s1)ccc(c2)Br
• InChI: InChI=1S/C9H5BrOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-5H
• InChIKey: JCWGQAINAKCVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-benzothiophene-2-carbaldehyde
• IUPAC传统名: 5-bromo-1-benzothiophene-2-carbaldehyde
• 别名: 5-Bromo-1-benzothiophene-2-carboxaldehyde; 5-Bromobenzo[b]thiophene-2-carboxaldehyde; 5-Bromobenzo[b]thiophene-2-carbaldehyde; 5-Bromo-benzo[b]thiophene-2-carbaldehyde

登记号

• CAS号: 7312-18-7
• MDL号: MFCD11227154
• PubChem SID: 162058620
• PubChem CID: 618035

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.462965
• LogD (pH = 7.4): 3.462965
• Log P: 3.462965
• 摩尔折射率: 53.389 cm^3
• 极化性: 21.161339 Å^3
• 极化表面积: 17.07 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

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - B680255

5-Bromobenzo[b]thiophene-2-carbaldehyde is used in the synthesis of biscationic, trypanocidal 1-benzofuran compounds.

参考文献

• Aurozo, A., et al.: Eur. J. Med. Chem., 10, 182 (1975)
• Dann, O., et al.: Liebigs Annalen der Chemie, (1975), 1836 (1975)