化工社化工社 化学情報印刷レポート · 研究参考用
2-クロロピリミジン
2-クロロピリミジン · 2‐クロロピリミジン · 2-クロロピリミジン, 98% · 2-Chloro · chloropyrimidine · 2-chloro-pyrimidin · 2CPY X HCL · 2-chloropyrimide
識別子と物理属性
| CAS No. | 1722-12-9 |
|---|---|
| 分子式 | C4H3ClN2 |
| 平均分子量 | 114.53 g/mol |
| 単同位体質量 | 113.9984758 g/mol |
| SMILES | Clc1ncccn1 |
| InChIKey | UNCQVRBWJWWJBF-UHFFFAOYSA-N |
| PubChem CID | 74404 |
| ChEMBL | CHEMBL5433017 |
| EC No. | 217-020-2 |
| DTXSID | DTXSID70169214 |
| 現地名 | 2-クロロピリミジン |
化学・物理的性質
| XLogP | 0.3 |
|---|---|
| 極性表面積 | 25.8 |
| 水素結合供与体数 | 0 |
| 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 | 51 |
| 蒸気圧 | 2.48 [mmHg] |
| Physical Description | Light yellow hygroscopic solid[Sigma-Aldrich MSDS] |
| 融点 | 63-66 °C (lit.) |
| 沸点 | 75-76 °C/10 mmHg (lit.) |
| 密度 | 1.2710 (rough estimate) |
| 屈折率 | 1.5320 (estimate) |
| 引火点 | 98 °C |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解度 | メタノール、水水にわずかに溶ける。アルコール 1 mL に 33.3 mg 溶解します。 |
| pKa（酸解離定数） | -1.46±0.13(Predicted) |
| 外観・状態 | 結晶または結晶性粉末 |
| 色 | 黄色から淡いオレンジ |
| BRN | 107171 |
| InChI | 1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H |
| InChIKey | UNCQVRBWJWWJBF-UHFFFAOYSA-N |
| SMILES | Clc1ncccn1 |
| CAS データベース | 1722-12-9(CAS DataBase Reference) |
| NISTの化学物質情報 | Pyrimidine, 2-chloro-(1722-12-9) |
化学的特性
yellowish to pale orange crystals or cryst. powder
安全性と法規制
| GHS 分類 | DangerH301 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral]H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (16.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (91.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 56 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Status: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22128 |
| 有害性の概要 | A skin, respiratory tract, and severe eye irritantToxic by ingestionOral LD50 (rat) = 200-2,000 mg/kg[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 3 (85.7%)Skin Irrit. 2 (12.5%)Skin Sens. 1 (16.1%)Eye Irrit. 2 (91.1%)STOT SE 3 (12.5%) |
| F | 10-23 |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | 2811 |
| 税関コード | 29339900 |
| 危険文句（R） | 22-36-36/38-36/37/38 |
| 危険表示 | Xn,Xi |
用途
使用
2-Chloropyrimidine is a monochlorinated pyrimidine with plant growth regulating activity. Chloropyrimidine is a useful reagent in the preparation of antivirals and other biologically active compounds.
一般的な説明
2-Chloropyrimidine undergoes cobalt-catalyzed cross-coupling reaction with aryl halides.
製法・合成法
純化方法
It has been recrystallised from *C6H6, pet ether or a mixture of both. It sublimes at 50o/18mm and can be distilled in a vacuum. [IR: Short & Thompson J Chem Soc 168 1952, Boarland & McOmie J Chem Soc 1218 1951, Beilstein 23/5 V 343.]