5-bromofuro[2,3-b]pyridine-2-carbaldehyde

• ChemBase编号: 54579
• 分子式: C8H4BrNO2
• 平均质量: 226.02686
• 单一同位素质量: 224.94254037
• SMILES: c1(cnc2c(c1)cc(o2)C=O)Br
• Canonical SMILES: O=Cc1cc2c(o1)ncc(c2)Br
• InChI: InChI=1S/C8H4BrNO2/c9-6-1-5-2-7(4-11)12-8(5)10-3-6/h1-4H
• InChIKey: FMQUMCDYSZFKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromofuro[2,3-b]pyridine-2-carbaldehyde
• IUPAC传统名: 5-bromofuro[2,3-b]pyridine-2-carbaldehyde
• 别名: 5-Bromofuro[2,3-b]pyridine-2-carbaldehyde; 5-Bromofuro[2,3-b]pyridine-2-carbaldehyde

登记号

• MDL号: MFCD18803493
• PubChem SID: 162059342
• PubChem CID: 50987380

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6834149
• LogD (pH = 7.4): 1.6834149
• Log P: 1.6834149
• 摩尔折射率: 46.7791 cm^3
• 极化性: 17.978134 Å^3
• 极化表面积: 43.1 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

• Empirical Formula (Hill Notation): C8H4BrNO2

详细说明

Sigma Aldrich - ADE001211

Other Notes
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