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3-クロロ-p-アニスアルデヒド
3-クロロ-p-アニスアルデヒド · 3-クロロ-4-メトキシベンズアルデヒド · 40903-09-7 · AKOS B029259 · TIMTEC-BB SBB003854 · CHEMBRDG-BB 6945816 · 3-chloroanisaldehyde · 3-CHLORO-P-ANISALDEHYDE
識別子と物理属性
| CAS No. | 4903-09-7 |
|---|---|
| 分子式 | C8H7ClO2 |
| 平均分子量 | 170.59 g/mol |
| 単同位体質量 | 170.0134572 g/mol |
| SMILES | COc1ccc(C=O)cc1Cl |
| InChIKey | WYVGYYIZXPXHAZ-UHFFFAOYSA-N |
| PubChem CID | 78619 |
| ChEBI | CHEBI:200810 |
| EC No. | 225-532-2 |
| DTXSID | DTXSID50197671 |
| 現地名 | 3-クロロ-p-アニスアルデヒド |
化学・物理的性質
| XLogP | 2.2 |
|---|---|
| 極性表面積 | 26.3 |
| 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 | 2 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 138 |
| 融点 | 56-60 °C (lit.) |
| 沸点 | 128 °C(Press: 5 Torr) |
| 密度 | 1.244±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解度 | soluble in Methanol |
| 外観・状態 | powder to crystal |
| 色 | White to Almost white |
| InChI | 1S/C8H7ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3 |
| InChIKey | WYVGYYIZXPXHAZ-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccc(OC)c(Cl)c1 |
| CAS データベース | 4903-09-7(CAS DataBase Reference) |
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 6 reports by companies from 3 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 | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29130000 |
| 安全措置（S） | 22-24/25 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
3-Chloro-4-methoxybenzaldehyde is mainly used in organic synthesis, as a drug intermediate and chemical reagent, and is widely used in pharmaceuticals, materials science and other fields.