2,4-ジニトロアニソール
2,4-ジニトロアニソール · 2,4-ジニトロ-1-メトキシベンゼン · 1-メトキシ-2,4-ジニトロベンゼン · α-ジニトロアニソール · 1,3-ジニトロ-4-メトキシベンゼン · Dinitroanisole · -Dinitroanisole · 2,4-Nitroanisole
識別子と物理属性
| CAS No. | 119-27-7 |
|---|---|
| 分子式 | C7H6N2O5 |
| 平均分子量 | 198.13 g/mol |
| 単同位体質量 | 198.02767129 g/mol |
| SMILES | COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] |
| InChIKey | CVYZVNVPQRKDLW-UHFFFAOYSA-N |
| PubChem CID | 8385 |
| ChEMBL | CHEMBL167820 |
| ChEBI | CHEBI:84559 |
| EC No. | 204-310-9 |
| DTXSID | DTXSID9041366 |
| 現地名 | 2,4-ジニトロアニソール |
化学・物理的性質
| XLogP | 2 |
|---|---|
| 極性表面積 | 101 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 1 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 233 |
| 物質分類 | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP（分配係数） | 1.61 |
| 蒸気圧 | 0.000138 [mmHg]0.001Pa at 25℃ |
| Physical Description | Other SolidTan powder[Sigma-Aldrich MSDS] |
| 融点 | 94-96 °C(lit.) |
| 沸点 | 207°C/12mm |
| 密度 | 1.34 g/mL at 25 °C(lit.) |
| 屈折率 | 1.5460 (estimate) |
| 引火点 | 207°C/12mm |
| 溶解度 | 熱メタノールに溶解すると、溶液はほぼ透明になります。水への溶解度は 15℃で 155mg/L です。酢酸エチル、アセトンに完全に溶ける。 |
| BRN | 1881474 |
| LogP（分配係数） | 1.58 at 25℃ |
| CAS データベース | 119-27-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1-methoxy-2,4-dinitro-(119-27-7) |
| EPAの化学物質情報 | 2,4-Dinitroanisole (119-27-7) |
化学的特性
yellow crystals or crystalline powder
安全性と法規制
| GHS 分類 | WarningH302 (67.1%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 79 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Benzene, 1-methoxy-2,4-dinitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1-methoxy-2,4-dinitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 19-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/27582 |
| 有害性の概要 | May cause irritationMay induce methemoglobinemiaHarmful by ingestion[Sigma-Aldrich MSDS] See p-Nitroanisole. |
| Hazard Classes and Categories | Acute Tox. 4 (67.1%) |
| 有害作用 | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DA5250000 |
| 毒性 | rat,LDLo,oral,100mg/kg (100mg/kg),National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 16, 1953. |
| 危険文句（R） | 20/21/22-40-22 |
| 化審法 | (3)-810 |
| 消防法 | 危-5-II |
| 危険表示 | Xn |
| 安全措置（S） | 7/8-22-36/37/39 |
| 危険等級 | 6.1 |
用途
使用
It can be used as a dye ingredient. It is one of the insensitive nitroaromatic ingredients increasingly used as a replacement for 2,4,6-trinitrotoluene (TNT) in munitions.
製法・合成法
調製方法
2,4-Dinitrochlorobenzene is treated with methanolic sodium hydroxide in a process similar to that described for 4-nitroanisole. 2,4-Dinitrophenetole [610-54-8] is similarly manufactured by using ethanol.
純化方法
Purify the anisole by repeated crystallisation from EtOH, MeOH or H2O and dry it in a vacuum desiccator over P2O5. The naphthalene complex has m 69o (from EtOH). [Beilstein 6 III 869, 6 IV 1385.