pyridin-1-ium-1-olate

• ChemBase编号: 76879
• 分子式: C5H5NO
• 平均质量: 95.0993
• 单一同位素质量: 95.03711379
• SMILES: [n+]1(ccccc1)[O-]
• Canonical SMILES: [O-][n+]1ccccc1
• InChI: InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
• InChIKey: ILVXOBCQQYKLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-1-ium-1-olate
• IUPAC传统名: pyridine N-oxide; pyridine-N-oxide
• 别名: N-氧化吡啶; 吡啶 N-氧化物; Pyridine N-oxide; pyridine-1-oxide; Pyridine-N-oxide; Pyridine N-oxide

登记号

• CAS号: 694-59-7
• EC号: 211-774-6
• MDL号: MFCD00006194
• Beilstein号: 105257
• 默克索引号: 147972
• PubChem SID: 162041781; 24888050; 24848028
• PubChem CID: 12753
• CHEBI ID: 29136
• Chemspider ID: 12229
• 维基百科标题: Pyridine-N-oxide

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.5046024
• LogD (pH = 7.4): -0.5045838
• Log P: -0.50458354
• 摩尔折射率: 27.2134 cm^3
• 极化性: 9.890339 Å^3
• 极化表面积: 26.94 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: high in water
• 外观: colourless solid; white to light yellow solid
• 熔点: 61-66°C; 62-67 °C; 62-67 °C(lit.); 65–66 °C
• 沸点: 270 °C(lit.); 270°C; 270°C
• 闪点: 143 °C; 143°C(289°F); 289.4 °F
• pKa: 0.8 (of conjugate acid)

安全信息

• 保存注意事项: Hygroscopic; Irritant/Very Hygroscopic/Store under Nitrogen
• RTECS编号: UT6410000
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 26; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (NT); 95%; 99%
• 级别: purum
• 杂质: ≤2% water
• Empirical Formula (Hill Notation): C5H5NO

详细说明

Sigma Aldrich - 131652

包装
25, 100 g in glass bottle

参考文献

• Mild oxidant for conversion of unactivated alkyl halides to aldehydes or ketones: J. Org. Chem., 22, 1135 (1957); 35, 244 (1970); Tetrahedron, 33, 1845 (1977). Substituted acetic acids and their anhydrides: J. Org. Chem., 38, 3737 (1973), as well as ɑ-bromo and ɑ-chloro acids: J. Org. Chem., 31, 3058 (1966); J. Am. Chem. Soc., 89, 4968 (1967), can undergo oxidative decarboxylation to aldehydes and ketones.