化工社化工社 化学情報印刷レポート · 研究参考用
2-(Hydroxymethyl)-5-nitrobenzeneboronic acid dehydrate
6-NITRO-3H-2,1-BENZOXABOROL-1-OL · 1-HYDROXY-6-NITRO-2,1-BENZOXABOROLANE · 6-Nitrobenzo[c][1,2]oxaborol-1(3H)-ol · 1-hydroxy-6-nitro-3H-2,1-benzoxaborole · 2-Hydroxymethyl-5-nitrophenylboronic acid · 1,3-Dihydro-1-hydroxy-6-nitro-2,1-benzoxaborole · 2,1-Benzoxaborole, 1,3-dihydro-1-hydroxy-6-nitro- · 1-hydroxy-6-nitro-3a,7a-dihydro-3H-2,1-benzoxaborole
識別子と物理属性
| CAS No. | 118803-40-0 |
|---|---|
| 分子式 | C7H6BNO4 |
| 平均分子量 | 178.94 g/mol |
| 単同位体質量 | 179.0389878 g/mol |
| SMILES | O=[N+]([O-])c1ccc2c(c1)B(O)OC2 |
| InChIKey | GFFKBQCIGADRSN-UHFFFAOYSA-N |
| PubChem CID | 3813634 |
| ChEMBL | CHEMBL4175131 |
| EC No. | 692-708-7 |
| DTXSID | DTXSID90396782 |
化学・物理的性質
| 極性表面積 | 75.3 |
|---|---|
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 0 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 219 |
| 融点 | 178-181°C |
| 沸点 | 330.6±52.0 °C(Predicted) |
| 密度 | 1.43±0.1 g/cm3(Predicted) |
| 貯蔵条件 | 2-8°C |
| 溶解度 | アセトニトリル（微量）、DMSO（微量） |
| pKa（酸解離定数） | 5.90±0.20(Predicted) |
| 外観・状態 | 個体 |
| 色 | ライトベージュ |
| InChI | InChI=1S/C7H6BNO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3,10H,4H2 |
| InChIKey | GFFKBQCIGADRSN-UHFFFAOYSA-N |
| SMILES | B1(O)C2=CC([N+]([O-])=O)=CC=C2CO1 |
安全性と法規制
| GHS 分類 | WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]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, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| 税関コード | 2931900090 |
用途
使用
2-Hydroxymethyl-5-nitrophenylboronic Acid, dehydrated can be used as reactant/reagent for imprinted polymers as protecting groups for regioselective modification of polyfunctional substrates.