化工社化工社 化学情報印刷レポート · 研究参考用
5-ブロモサリチル酸
5-ブロモサリチル酸 · 2-ヒドロキシ-5-ブロモ安息香酸 · 5-ブロモ-2-ヒドロキシ安息香酸 · 5ブロモサリチル酸 · 5‐ブロモサリチル酸 · 5-BROMO-2-HYDROXYBENZOIC ACID · 5-BromosaL · 5-Bromosalicyclic acid
識別子と物理属性
| CAS No. | 89-55-4 |
|---|---|
| 分子式 | C7H5BrO3 |
| 平均分子量 | 217.02 g/mol |
| 単同位体質量 | 215.94221 g/mol |
| SMILES | O=C(O)c1cc(Br)ccc1O |
| InChIKey | IEJOONSLOGAXNO-UHFFFAOYSA-N |
| PubChem CID | 6972 |
| ChEMBL | CHEMBL3278558 |
| EC No. | 201-917-0 |
| DTXSID | DTXSID9058993 |
| 現地名 | 5-ブロモサリチル酸 |
化学・物理的性質
| XLogP | 3.2 |
|---|---|
| 極性表面積 | 57.5 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 160 |
| 融点 | 159-162 °C (lit.) |
| 沸点 | 338.1±32.0 °C(Predicted) |
| 密度 | 1.7097 (rough estimate) |
| 屈折率 | 1.4560 (estimate) |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | 粉 |
| pKa（酸解離定数） | pK1:2.61 (25°C) |
| 色 | 白～ややベージュ |
| 溶解度 | 溶ける |
| BRN | 2209121 |
| InChI | InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11) |
| InChIKey | IEJOONSLOGAXNO-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(Br)=CC=C1O |
| CAS データベース | 89-55-4(CAS DataBase Reference) |
| NISTの化学物質情報 | 5-Bromosalicylic acid(89-55-4) |
| EPAの化学物質情報 | Benzoic acid, 5-bromo-2-hydroxy- (89-55-4) |
化学的特性
WHITE TO SLIGHTLY BEIGE POWDER
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 (97.7%): 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 43 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 (97.7%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | VO1850000 |
| 税関コード | 29182900 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 37/39-26-36 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
5-Bromosalicylic acid may be employed as a starting reagent for the synthesis of honokiol, a biphenyl-type neolignan.
一般的な説明
5-Bromosalicylic acid is a salicylic acid derivative. Its bonding to viscose fabric can impart antibacterial properties to the fabric. It has been identified as one of the brominated disinfection byproduct (Br-DBP) formed during the chlorination of saline sewage effluents.