pyridin-3-ol

• ChemBase编号: 69499
• 分子式: C5H5NO
• 平均质量: 95.0993
• 单一同位素质量: 95.03711379
• SMILES: c1c(cccn1)O
• Canonical SMILES: Oc1cccnc1
• InChI: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
• InChIKey: GRFNBEZIAWKNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-3-ol
• IUPAC传统名: 3-hydroxypyridine; 2-pyridone
• 别名: 3-吡啶酚; 3-吡啶酮; 3-羟基吡啶; 3-Pyridol; 3-Pyridyl Alcohol; m-Hydroxypyridine; β-Hydroxypyridine; β-Pyridinone; NSC 18470; 2(1H)-Pyridinone; 2(1H)-Pyridone; 1-H-Pyridine-2-one; 1,2 Dihydro-2-oxopyridine; 1H-2-Pyridone; 2-Oxopyridone; 2-Pyridinol; 2-Hydroxypyridine; 2-Pyridone; pyridin-3-ol; 3-Pyridone; 3-Hydroxypyridine; Pyridin-3-ol; 3-Hydroxypyridine; 3-Pyridinol

登记号

• CAS号: 109-00-2; 142-08-5
• EC号: 203-637-4
• MDL号: MFCD00006378
• Beilstein号: 105699
• PubChem SID: 162035225; 24895705
• PubChem CID: 7971
• CHEBI ID: 16540
• CHEMBL: 662
• Chemspider ID: 8537
• 维基百科标题: 2-Pyridone

理论计算性质

• Acid pKa: 9.159575
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.27916187
• LogD (pH = 7.4): 0.4414845
• Log P: 0.45200807
• 摩尔折射率: 25.882 cm^3
• 极化性: 10.033961 Å^3
• 极化表面积: 33.12 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: DMSO; Methanol; Soluble in water,; methanol, acetone
• 外观: Colourless crystalline solid; Off-White to Pale Beige Solid; yellow to brown crystal
• 熔点: 107.8 °C (381.0 K); 124-126°C; 125-128 °C(lit.); 125-128°C; 99-100°C
• 沸点: 180°C/22mm; 180°C/22mm; 280 °C (553.2 K) decomposition
• 闪点: 173°C; 173°C(343°F); 210 °C
• 密度: 1.37; 1.39 g/cm3, solid
• 紫外吸收波长: 293 nm (ε 5900, H₂O soln)
• pKa: 11.65

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• RTECS编号: UU7701400; UV1144050
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; R36 R37 R38
• 安全公开号: 26; 26-37; S26 S37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 主要危害: irritating
• NFPA704:
  

  1

  2
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H5NO

详细说明

MP Biomedicals - 05214560

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157495

Yellow powder

Sigma Aldrich - H57009

包装
25, 100, 500 g in glass bottle
5 kg in fiber drum

参考文献

• Quaternization leads to a zwitterionic product which undergoes regio- and stereoselective 1,3-dipolar addition, e.g. with phenyl vinyl sulfone. The product could be converted to 2-ɑ-tropanol: Chem. Lett., 593 (1989):