3-ヒドロキシピリジン
3-ヒドロキシピリジン · ピリジン-3-オール · 3-ピリジンオール · 3-ピリジノール · 3ヒドロキシピリジン · 3-ピリドン · 3‐ピリジノール · PYRIDIN-3-OL
識別子と物理属性
| CAS No. | 109-00-2 |
|---|---|
| 分子式 | C5H5NO |
| 平均分子量 | 95.1 g/mol |
| 単同位体質量 | 95.03711378 g/mol |
| SMILES | Oc1cccnc1 |
| InChIKey | GRFNBEZIAWKNCO-UHFFFAOYSA-N |
| PubChem CID | 7971 |
| ChEMBL | CHEMBL237847 |
| ChEBI | CHEBI:87440 |
| EC No. | 203-637-4 |
| DTXSID | DTXSID1051563 |
| 現地名 | 3-ヒドロキシピリジン |
化学・物理的性質
| XLogP | 0.5 |
|---|---|
| 極性表面積 | 33.1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 56 |
| 物質分類 | Nitrogen Compounds -> PyridinesIndustrial compound |
| SpringerMaterials Properties | Chemical shift |
| LogP（分配係数） | 0.48 |
| 蒸気圧 | 0.55 [mmHg] |
| Physical Description | Light tan powder[Alfa Aesar MSDS] |
| Ionization Efficiency | Positive2.76Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Collision Cross Section | 117.3 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID1051563] |
| 融点 | 125-128 °C (lit.) |
| 沸点 | 280-281 °C(lit.) |
| 密度 | 1.1418 (rough estimate) |
| 屈折率 | 1.5939 (estimate) |
| 引火点 | 173°C |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解度 | 33g/リットル32.26g/L(20℃) |
| 外観・状態 | 結晶性粉末 |
| pKa（酸解離定数） | 4.79, 8.75(at 20℃) |
| 色 | ベージュからブラウン |
| pH | 6.0-6.5 (33g/l, H2O, 20℃) |
| BRN | 105699 |
| InChI | 1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H |
| InChIKey | GRFNBEZIAWKNCO-UHFFFAOYSA-N |
| SMILES | Oc1cccnc1 |
| LogP（分配係数） | 0.480 |
| CAS データベース | 109-00-2(CAS DataBase Reference) |
| NISTの化学物質情報 | 3-Pyridinol(109-00-2) |
| EPAの化学物質情報 | 3-Pyridinol (109-00-2) |
化学的特性
white to light yellow crystal. Soluble in alcohol and water, slightly soluble in ether and benzene. It becomes a red solution when it encounters ferric chloride, and it is easy to decompose in the air.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 5.2% (3 of 58) of reports.WarningH315 (94.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 58 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: 3-PyridinolStatus: Active Update: 16-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/197173-Pyridinol: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Causes anticonvulsant effects in acute intraperitoneal studies of miceCauses altered sleep time and changes in motor activity in lethal-dose studies[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See 2-Hydroxypyridine. |
| Hazard Classes and Categories | Skin Irrit. 2 (94.8%) |
| 有害作用 | Neurotoxin - Other CNS neurotoxin |
| F | 8 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | UV1144050 |
| 税関コード | 29333999 |
| 危険文句（R） | 36/37/38-40 |
| 化審法 | (5)-722 |
| 危険表示 | Xi,Xn |
| hazard_note | Irritant |
| 安全措置（S） | 26-36-37/39-22 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
3-Hydroxypyridine (cas# 109-00-2) is a compound useful in organic synthesis.
製法・合成法
製造方法
3-hydroxypyridine was prepared by reacting furfurylamine with H2O2 in the presence of HCl, followed by hydrolysis. The optimal conditions were found as fellows: molar ratio of furfurylamine: HCl : H2O2 = 1 : 5 : 1.1, and H2O2 added dropwisely at 0-5 °C, and then refluxed at 100-105 °C for 0.5 h.
純化方法
Crystallise 3-hydroxypyridine from *C6H6, water or EtOH. [Beilstein 21 III/IV 402, 21/2 V 68.]