7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde

• ChemBase编号: 54586
• 分子式: C8H6BrNO3
• 平均质量: 244.04214
• 单一同位素质量: 242.95310506
• SMILES: c1(cnc2c(c1C=O)OCCO2)Br
• Canonical SMILES: O=Cc1c(Br)cnc2c1OCCO2
• InChI: InChI=1S/C8H6BrNO3/c9-6-3-10-8-7(5(6)4-11)12-1-2-13-8/h3-4H,1-2H2
• InChIKey: JJNDHPAJDPGMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde
• IUPAC传统名: 7-bromo-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde
• 别名: 7-Bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde; 7-Bromo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde

登记号

• MDL号: MFCD18803500
• PubChem SID: 162059349
• PubChem CID: 50987381

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3444179
• LogD (pH = 7.4): 1.3444184
• Log P: 1.3444184
• 摩尔折射率: 49.3788 cm^3
• 极化性: 18.718794 Å^3
• 极化表面积: 48.42 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): C8H6BrNO3

详细说明

Sigma Aldrich - ADE000046

Other Notes
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