2-bromo-1-(pyridin-3-yl)ethan-1-one hydrobromide

• ChemBase编号: 74927
• 分子式: C7H7Br2NO
• 平均质量: 280.94458
• 单一同位素质量: 278.88943785
• SMILES: n1cc(ccc1)C(=O)CBr.Br
• Canonical SMILES: BrCC(=O)c1cccnc1.Br
• InChI: InChI=1S/C7H6BrNO.BrH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5H,4H2;1H
• InChIKey: WDTSYONULAZKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(pyridin-3-yl)ethan-1-one hydrobromide
• IUPAC传统名: 2-bromo-1-(pyridin-3-yl)ethanone hydrobromide
• 别名: 2-溴-1-(3-吡啶基)乙酮 氢溴酸盐; 3-(溴乙酰基)吡啶 氢溴酸盐; 2-Bromo-1-(3-pyridinyl)ethanone Hydrobromide; 3-Bromoacetylpyridine, Hydrobromide; 2-bromo-1-(pyridin-3-yl)ethan-1-one hydrobromide; 2-Bromo-1-pyridin-3-ylethan-1-one hydrobromide; 3-(Bromoacetyl)pyridine hydrobromide; 2-Bromo-1-(3-pyridyl)ethanone hydrobromide; 3-(Bromoacetyl)pyridine hydrobromide

登记号

• CAS号: 17694-68-7
• EC号: 241-692-6
• MDL号: MFCD00052182
• PubChem SID: 162039845
• PubChem CID: 2776234

理论计算性质

• Acid pKa: 14.956641
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0289599
• LogD (pH = 7.4): 1.0359697
• Log P: 1.03606
• 摩尔折射率: 42.0406 cm^3
• 极化性: 15.966774 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Crystalline Solid
• 熔点: 192-197 °C; 192-197°C; 198 - 200°C; 200-203°C
• 疏水性(logP): 0.733

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 98%
• 线性分子式: C7H6BrNO · HBr

详细说明

Sigma Aldrich - 704040

包装
1, 5 g in glass bottle

Toronto Research Chemicals - B679110

A useful synthetic intermediate.

参考文献

• Korosec, T., et al.: Bioorg. Med. Chem., 16, 209 (2008)