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4-苄氧基溴苯
对苄氧基溴苯 · 4-溴苯苄醚 · 4-溴苯基苄醚 · 4-苄氧基溴苯 · 4-(苯甲氧基)溴苯 · 1-苄氧基-4-溴苯 · 1-溴-4-苄氧基苯 · 4-苄氧基溴苯,98%
标识与物理属性
| CAS No. | 6793-92-6 |
|---|---|
| 分子式 | C13H11BrO |
| 平均分子量 | 263.13 g/mol |
| 单同位素质量 | 261.99933 g/mol |
| SMILES | Brc1ccc(OCc2ccccc2)cc1 |
| InChIKey | OUQSGILAXUXMGI-UHFFFAOYSA-N |
| PubChem CID | 138835 |
| EC No. | 614-179-3 |
| DTXSID | DTXSID40218142 |
| 中文名 | 4-苄氧基溴苯 |
化学与物理性质
| XLogP | 4.5 |
|---|---|
| 极性表面积 | 9.2 |
| 氢键供体 | 0 |
| 氢键受体 | 1 |
| 可旋转键 | 3 |
| 重原子 | 15 |
| 形式电荷 | 0 |
| 复杂度 | 169 |
| 熔点 | 60-63 °C (lit.) |
| 沸点 | 166-167 °C/4 mmHg (lit.) |
| 密度 | 1.3883 (rough estimate) |
| 折射率 | 1.5130 (estimate) |
| 闪点 | 166-167°C/3mm |
| 储存条件 | Sealed in dry,Room Temperature |
| 溶解性 | Chloroform, Methanol (Slightly, Heated) |
| 形态 | powder to crystal |
| 颜色 | White to Orange to Green |
| BRN | 1371040 |
| InChI | InChI=1S/C13H11BrO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2 |
| InChIKey | OUQSGILAXUXMGI-UHFFFAOYSA-N |
| SMILES | C1(Br)=CC=C(OCC2=CC=CC=C2)C=C1 |
| CAS 数据库 | 6793-92-6(CAS DataBase Reference) |
| NIST化学物质信息 | 4-Benzyloxybromobenzene(6793-92-6) |
安全与法规
| GHS 分类 | WarningH315 (15.6%): 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 45 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. |
|---|---|
| 法规信息 | Status: Cease Manufacture Update: 12-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21035 |
| Hazard Classes and Categories | Skin Irrit. 2 (15.6%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| 水危害等级（WGK） | 3 |
| 危险类别 | IRRITANT |
| 储存类别 | 11 - Combustible Solids |
| 安全说明（S） | 26-36-37 |
| 海关编码 | 29093090 |
| 危险品标志 | Xi,Xn |
| 危险类别码（R） | 36/37/38-20/21/22 |
用途与应用
用途
4-苄氧基溴苯为烃类衍生物，可用作药物合成及化工生产中常用的中间体。
制备与合成方法
合成方法
4-苄氧基溴苯的合成过程如下：将对溴苯酚、氯苄、无水碳酸钾及碘化钾置于 250ml 三口瓶中，加入 170ml 无水乙醇。搅拌下，80℃ 加热回流 6h ，经 TLC 检测，原料基本反应完全。停止反应，将反应液倒入 1000ml 蒸馏水中，充分搅拌，除去残余的无机盐。抽滤，得类白色固体，无水乙醇重结晶，得50g灰白色粉末，收率 88.5%。