化工社化工社 化学情報印刷レポート · 研究参考用
(4-Nitro-benzyl)-phosphonic acid
p-Nitrobenzylphosphonic acid · (4-Nitro-benzyl)-phosphonic acid · 4-Nitrobenzylphosphonic acid 97% · [(4-Nitrophenyl)methyl]phosphonic acid · Phosphonic acid, P-[(4-nitrophenyl)methyl]-
識別子と物理属性
| CAS No. | 1205-62-5 |
|---|---|
| 分子式 | C7H8NO5P |
| 平均分子量 | 217.12 g/mol |
| 単同位体質量 | 217.01400899 g/mol |
| SMILES | O=[N+]([O-])c1ccc(CP(=O)(O)O)cc1 |
| InChIKey | FZNXRFYRXBFQMX-UHFFFAOYSA-N |
| PubChem CID | 5180708 |
| ChEMBL | CHEMBL3593255 |
| EC No. | 694-392-6 |
| DTXSID | DTXSID20409218 |
化学・物理的性質
| XLogP | 0.1 |
|---|---|
| 極性表面積 | 103 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 2 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 249 |
| 融点 | 222-228°C |
| 沸点 | 494.0±47.0 °C(Predicted) |
| 密度 | 1.587±0.06 g/cm3(Predicted) |
| pKa（酸解離定数） | 1.92±0.10(Predicted) |
| 外観・状態 | solid |
| InChI | 1S/C7H8NO5P/c9-8(10)7-3-1-6(2-4-7)5-14(11,12)13/h1-4H,5H2,(H2,11,12,13) |
| InChIKey | FZNXRFYRXBFQMX-UHFFFAOYSA-N |
| SMILES | OP(O)(=O)Cc1ccc(cc1)[N+]([O-])=O |
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 水環境危害等級（WGK） | 3 |
| 危険文句（R） | 22 |
| 危険表示 | Xn |
| 危険等級 | Acute Tox. 4 Oral |
| 貯蔵分類 | 13 - Non Combustible Solids |
用途
使用
This molecule is capable of self-assembling on a variety of oxide surfaces. It has also been used to tune the electronic properties of electrodes in Dye-Sensitized Solar Cell Devices.