4-bromo-1H-pyrrole-2-carbaldehyde

• ChemBase编号: 74725
• 分子式: C5H4BrNO
• 平均质量: 173.99536
• 单一同位素质量: 172.94762575
• SMILES: O=Cc1cc(c[nH]1)Br
• Canonical SMILES: Brc1cc([nH]c1)C=O
• InChI: InChI=1S/C5H4BrNO/c6-4-1-5(3-8)7-2-4/h1-3,7H
• InChIKey: RFQYNGQAZZSGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-1H-pyrrole-2-carbaldehyde
• IUPAC传统名: 4-bromo-1H-pyrrole-2-carbaldehyde
• 别名: 4-Bromo-1H-pyrrole-2-carboxaldehyde; 4-Bromo-1H-pyrrole-2-carboxaldehyde; 4-Bromopyrrole-2-carboxaldehyde; 4-Bromo-2-pyrrolecarboxaldehyde; 4-Bromo-1H-pyrrole-2-carbaldehyde

登记号

• CAS号: 931-33-9
• MDL号: MFCD02179586
• PubChem SID: 162039643
• PubChem CID: 599627

理论计算性质

• Acid pKa: 12.797984
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.454386
• LogD (pH = 7.4): 1.4543843
• Log P: 1.454386
• 摩尔折射率: 34.9011 cm^3
• 极化性: 12.9102955 Å^3
• 极化表面积: 32.86 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

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - B686860

Twenty-one halo- and cyanopyrroles related to the trail pheromone of A. texana, Methyl 4-Methylpyrrole-2-carboxylate [34402-78-3], were prepared and tested by a faster and more sensitive bioassay than was previously available. Methyl 4-Chloropyrrole-2-car

参考文献

• Sonnet, P.E., et al.: Environ, Ent., 2, 851 (1973)