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-4-ピリジンカルボキシアルデヒド
2-クロロイソニコチンアルデヒド · 2-クロロ-4-ピリジンカルボキシアルデヒド · 2-クロロ-4-ホルミルピリジン · 2‐クロロイソニコチンアルデヒド · 2-chloro-3-forMylpyridine-4-carboxylic acid · oroisonicotinaL · BUTTPARK 154\50-03 · TIMTEC-BB SBB004156
識別子と物理属性
| CAS No. | 101066-61-9 |
|---|---|
| 分子式 | C6H4ClNO |
| 平均分子量 | 141.55 g/mol |
| 単同位体質量 | 140.9981414 g/mol |
| SMILES | O=Cc1ccnc(Cl)c1 |
| InChIKey | UFPOSTQMFOYHJI-UHFFFAOYSA-N |
| PubChem CID | 2762994 |
| EC No. | 622-550-6 |
| DTXSID | DTXSID90376645 |
| 現地名 | 2-クロロ-4-ピリジンカルボキシアルデヒド |
化学・物理的性質
| XLogP | 1.3 |
|---|---|
| 極性表面積 | 30 |
| 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 | 1 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 107 |
| 融点 | 46-50 °C |
| 沸点 | 243.4±20.0 °C(Predicted) |
| 密度 | 1.332±0.06 g/cm3(Predicted) |
| 引火点 | >230 °C |
| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2-8°C |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | -1.23±0.10(Predicted) |
| 色 | White to Almost white |
| BRN | 7986625 |
| InChI | InChI=1S/C6H4ClNO/c7-6-3-5(4-9)1-2-8-6/h1-4H |
| InChIKey | UFPOSTQMFOYHJI-UHFFFAOYSA-N |
| SMILES | C1(Cl)=NC=CC(C=O)=C1 |
| CAS データベース | 101066-61-9(CAS DataBase Reference) |
化学的特性
white to yellow solid
安全性と法規制
| GHS 分類 | WarningH302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (87%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, 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 46 reports by companies from 6 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (87%)Skin Irrit. 2 (100%)Skin Sens. 1 (87%)Eye Irrit. 2A (100%)STOT SE 3 (97.8%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 2933399990 |
| 危険文句（R） | 22-36-43-36/37/38-20/21/22-42/43 |
| 危険表示 | Xn,Xi |
| hazard_note | Harmful |
| 安全措置（S） | 26-36/37-36/37/39-22-45-23 |
| 危険等級 | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
2-Chloropyridine-4-carboxaldehyde is a reagent used in the chemoenzymic synthesis of α-fluoro β-hydroxy carboxylic esters. It is also a reagent in the combinatorial synthesis of methylene sulfonamides and related compounds as potential kinase inhibitors.