化工社化工社 化学情報印刷レポート · 研究参考用
2-ブロモ安息香酸
2-ブロモ安息香酸 · 2-ブロモベンゼンカルボン酸 · o-ブロモ安息香酸 · oブロモ安息香酸 · 2‐ブロモ安息香酸 · 2-bromobenzoate · 2-Bromobenzoic aicd · 2-Bromobenzoic
識別子と物理属性
| CAS No. | 25638-04-4 |
|---|---|
| 分子式 | C7H5BrO2 |
| 平均分子量 | 201.02 g/mol |
| 単同位体質量 | 199.94729 g/mol |
| SMILES | O=C(O)c1ccccc1Br |
| InChIKey | XRXMNWGCKISMOH-UHFFFAOYSA-N |
| PubChem CID | 6940 |
| ChEMBL | CHEMBL115950 |
| EC No. | 201-848-6 |
| DTXSID | DTXSID3038690 |
| 現地名 | 2-ブロモ安息香酸 |
化学・物理的性質
| XLogP | 2.2 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 1 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 136 |
| 蒸気圧 | 0.000827 [mmHg]>1 mm Hg ( 20 °C) |
| Physical Description | Beige crystalline solid[Sigma-Aldrich MSDS] |
| Kovats Retention Index | 1459 |
| 融点 | 147-150 °C (lit.) |
| 沸点 | 86 °C(Press: 4-5 Torr) |
| 密度 | 1,929 g/cm3 |
| 屈折率 | 1.6080 (estimate) |
| 引火点 | >100°C |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | 95% エタノール: 可溶100mg/mL、透明、無色～黄色わずかに溶ける |
| 外観・状態 | 粉 |
| pKa（酸解離定数） | 2.84(at 25℃) |
| 色 | 白色から淡い黄色またはベージュ |
| BRN | 971266 |
| InChI | 1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) |
| InChIKey | XRXMNWGCKISMOH-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1Br |
| CAS データベース | 88-65-3(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzoic acid, 2-bromo-(88-65-3) |
| EPAの化学物質情報 | 2-Bromobenzoic acid (88-65-3) |
化学的特性
White to light yellow crystal powder
安全性と法規制
| GHS 分類 | WarningH302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (94%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 9 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. |
|---|---|
| 規制情報 | Chemical: Benzoic acid, 2-bromo-Benzoic acid, 2-bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Oral lethal-dose (rat) > 500 mg/kg[RTECS] A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] See o-Chlorobenzoic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (80%)Skin Irrit. 2 (98%)Eye Irrit. 2 (100%)STOT SE 3 (94%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DG4448035 |
| 税関コード | 29163900 |
| 危険文句（R） | 36/37/38-36-37/38-22 |
| 化審法 | (3)-62 |
| 危険表示 | Xi,Xn |
用途
用途
有機合成原料。
使用
2-Bromobenzoic acid was used in the synthesis of new zinc(II) 2-bromobenzoate complex compounds. It was used as the starting reagent in the synthesis of hemilabile benzimidazolyl phosphine ligands.
一般的な説明
2-Bromobenzoic acid (2-BA) on condensation with aminoquinolines yields phenylquinolylamines. 2-BA is the common building block for synthesis of various nitrogen heterocycles.
製法・合成法
純化方法
Crystallise the acid from *C6H6 or MeOH. The anilide has m 141o (from EtOH/H2O). [Beilstein 9 IV 1011.]