化工社化工社 化学情報印刷レポート · 研究参考用
3-クロロアニソール
3-クロロアニソール · m-クロロアニソール · 3-クロロ-1-メトキシベンゼン · 1-クロロ-3-メトキシベンゼン · 3-クロロフェニル(メチル)エーテル · 3-メトキシフェニルクロリド · 1-メトキシ-3-クロロベンゼン · 1-Chloro-3-methoxybenzene
識別子と物理属性
| CAS No. | 2845-89-8 |
|---|---|
| 分子式 | C7H7ClO |
| 平均分子量 | 142.58 g/mol |
| 単同位体質量 | 142.0185425 g/mol |
| SMILES | COc1cccc(Cl)c1 |
| InChIKey | YUKILTJWFRTXGB-UHFFFAOYSA-N |
| PubChem CID | 17833 |
| EC No. | 220-642-7 |
| DTXSID | DTXSID7062667 |
| 現地名 | 3-クロロアニソール |
化学・物理的性質
| XLogP | 3 |
|---|---|
| 極性表面積 | 9.2 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 1 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 85 |
| Kovats Retention Index | 10721081108410801085109210681110.81126158215881604161816231628 |
| 融点 | 25°C |
| 沸点 | 193 °C (lit.) |
| 密度 | 1.164 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.536(lit.) |
| 引火点 | 164 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | 235mg/l15g/L(25℃) |
| 外観・状態 | clear liquid |
| 色 | Colorless to Almost colorless |
| 比重 | 1.164 |
| BRN | 2041497 |
| ヘンリー定数 | 4.5×10-2 mol/(m3Pa) at 25℃, Pfeifer et al. (2001) |
| InChI | 1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 |
| InChIKey | YUKILTJWFRTXGB-UHFFFAOYSA-N |
| SMILES | COc1cccc(Cl)c1 |
| CAS データベース | 2845-89-8(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1-chloro-3-methoxy-(2845-89-8) |
| EPAの化学物質情報 | Benzene, 1-chloro-3-methoxy- (2845-89-8) |
化学的特性
CLEAR LIGHT YELLOW LIQUID
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.WarningH227 (20%): Combustible liquid [Warning Flammable liquids]H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).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 | Flam. Liq. 4 (20%)Acute Tox. 4 (20%)Skin Irrit. 2 (80%)Eye Irrit. 2A (80%)STOT SE 3 (80%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29093090 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| hazard_note | Irritant |
用途
用途
有機合成原料。
使用
3-Chloroanisole was employed as starting reagent in the regioselective synthesis of 4- and 7-alkoxyindoles. It was also employed as electrolyte additive for the overcharging protection of Li-ion cell.
一般的な説明
One-step preparation of 3-chloroanisole from the corresponding 3-substituted nitrobenzene has been reported.