化工社化工社 化学情報印刷レポート · 研究参考用
1-[フェニルアミノ]-4-ニトロベンゼン
N-(4-ニトロフェニル)アニリン · (4-ニトロフェニル)フェニルアミン · N-フェニル-4-ニトロアニリン · N-フェニル-4-ニトロベンゼンアミン · 4-ニトロ-N-フェニルアニリン · フェニル(4-ニトロフェニル)アミン · 4-ニトロ-N-フェニルベンゼンアミン · 1-[フェニルアミノ]-4-ニトロベンゼン
![1-[フェニルアミノ]-4-ニトロベンゼン の分子構造式](/img/chemical/13271.png)
識別子と物理属性
| CAS No. | 836-30-6 |
|---|---|
| 分子式 | C12H10N2O2 |
| 平均分子量 | 214.22 g/mol |
| 単同位体質量 | 214.07422756 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Nc2ccccc2)cc1 |
| InChIKey | XXYMSQQCBUKFHE-UHFFFAOYSA-N |
| PubChem CID | 13271 |
| ChEMBL | CHEMBL1323785 |
| EC No. | 212-646-2 |
| DTXSID | DTXSID8027323 |
| 現地名 | 1-[フェニルアミノ]-4-ニトロベンゼン |
化学・物理的性質
| XLogP | 3.7 |
|---|---|
| 極性表面積 | 57.9 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 2 |
| 重原子数 | 16 |
| 形式電荷 | 0 |
| 複雑度 | 226 |
| 物質分類 | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | Boiling point |
| LogP（分配係数） | 3.823.74 |
| Color/Form | YELLOW NEEDLES OR TABLETS FROM CARBON TETRACHLORIDE |
| 溶解度 | INSOL IN WATERVERY SOL IN ALCOHOL, ACETIC ACIDSOL IN CONCN SULFURIC ACIDSolubility in water: noneDMSO（微量）、メタノール（微量）不溶性 |
| 引火点 | 190 °C190 °C o.c.190°C |
| 沸点 | 211 °C AT 30 MM HG343 °C211 °C (30 mmHg) |
| 融点 | 133.5 °C132-135 °C132-135 °C (lit.) |
| 蒸気圧 | 0.0000166 [mmHg]Vapor pressure at 25 °C: negligible |
| Physical Description | Yellow solid[ICSC] Darkens upon exposure to light[CHEMINFO] Yellow crystalline powder[Alfa Aesar MSDS]YELLOW NEEDLES. |
| Other Experimental Properties | VIOLET COLOR IN SULFURIC ACID |
| 密度 | 1.2042 (rough estimate) |
| 屈折率 | 1.6660 (estimate) |
| 貯蔵条件 | Refrigerator |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | -2.60±0.20(Predicted) |
| 色 | オレンジからブラウン |
| BRN | 2051910 |
| ヘンリー定数 | 2.4×103 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | 1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H |
| InChIKey | XXYMSQQCBUKFHE-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(Nc2ccccc2)cc1 |
| CAS データベース | 836-30-6(CAS DataBase Reference) |
| NISTの化学物質情報 | N-(4-Nitrophenyl)-N-phenylamine(836-30-6) |
| EPAの化学物質情報 | 4-Nitrodiphenylamine (836-30-6) |
化学的特性
Orange Crystalline Solid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 3.6% (3 of 83) of reports.WarningH315 (91.6%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 83 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Danger |
|---|---|
| 規制情報 | Chemical: Benzenamine, 4-nitro-N-phenyl- |
| 火災危険 | Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| 有害性の概要 | Can induce methemoglobinemia[ICSC] Emergency treatment: Methemoglobinemia[HSDB] An irritant[Alfa Aesar MSDS] |
| UN 分類 | UN Hazard Class: 4.1UN Pack Group: III |
| Chemical Dangers | Decomposes on heating and on burning. This produces toxic fumes of nitrogen oxides. Reacts with strong oxidants. |
| Hazard Classes and Categories | Skin Irrit. 2 (91.6%)Specific target organ toxicity - Repeated exposure - Category 1 (blood system), Category 2 (kidney) |
| 消火 | Use water spray, powder, foam, carbon dioxide. |
| 応急処置措置 | Fresh air, rest. Refer for medical attention.Remove contaminated clothes. Rinse skin with plenty of water or shower.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Refer for medical attention . |
| 安全保管 | Separated from strong oxidants and strong bases. Cool. Dry. |
| 漏出処分 | Personal protection: self-contained breathing apparatus. Do NOT let this chemical enter the environment. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Carefully collect remainder. Then store and dispose of according to local regulations. |
用途
用途
有機合成中間体
使用
4-Nitrodiphenylamine was used to study reduction of nitrated diphenylamine derivatives in sediment water batch enrichments and dense cell suspensions of anaerobic, aromatic-compound-mineralizing pure bacterial cultures.
一般的な説明
4-Nitrodiphenylamine undergoes heterogeneous catalytic transfer hydrogenation to form p-phenylenediamines. 4-Nitrodiphenylamine is used as stabilizer for propellants and explosives.
製法・合成法
純化方法
Crystallise the amine from EtOH or aqueous EtOH (m 135-136o) and has m 131.5-132o after sublimation in vacuo. [Beilstein 12 H 715, 12 III 1586.]