5-(benzyloxy)-6-bromopyridine-2-carbaldehyde

• ChemBase编号: 45170
• 分子式: C13H10BrNO2
• 平均质量: 292.128
• 单一同位素质量: 290.98949057
• SMILES: n1c(c(OCc2ccccc2)ccc1C=O)Br
• Canonical SMILES: O=Cc1ccc(c(n1)Br)OCc1ccccc1
• InChI: InChI=1S/C13H10BrNO2/c14-13-12(7-6-11(8-16)15-13)17-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: HFYZXABRKXSZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzyloxy)-6-bromopyridine-2-carbaldehyde
• IUPAC传统名: 5-(benzyloxy)-6-bromopyridine-2-carbaldehyde
• 别名: 5-(Benzyloxy)-6-bromopicolinaldehyde; 5-(Benzyloxy)-6-bromo-2-pyridinecarbaldehyde; 5-(Benzyloxy)-6-bromopicolinaldehyde

登记号

• MDL号: MFCD13193072
• PubChem SID: 162049933
• PubChem CID: 45588406

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6836948
• LogD (pH = 7.4): 3.6836953
• Log P: 3.6836953
• 摩尔折射率: 69.6407 cm^3
• 极化性: 26.282846 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 109 - 111 °C; 109-111°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 97%
• Empirical Formula (Hill Notation): C13H10BrNO2

详细说明

Sigma Aldrich - ADE000797

Other Notes
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