化工社化工社 化学情報印刷レポート · 研究参考用
3-メチル-2-ニトロ安息香酸メチル
3-メチル-2-ニトロ安息香酸メチル · Methyl 3-me · Methyl 3-methyl-2-ni · Methyl?3-methyl-2-nitrobenzoat · METHYL 3-METHYL-2-NITROBENZOATE · Methyl 2-Nitro-3-Methyl benzoate · Methyl3-Methyl-2-nitrobenzoate>Methyl 3-methyl-2-nitrobenzoate?New · Methyl 3-methyl-2-nitrobenzoate ,98%
識別子と物理属性
| CAS No. | 5471-82-9 |
|---|---|
| 分子式 | C9H9NO4 |
| 平均分子量 | 195.17 g/mol |
| 単同位体質量 | 195.05315777 g/mol |
| SMILES | COC(=O)c1cccc(C)c1[N+](=O)[O-] |
| InChIKey | NJHDBIXFFZVJGZ-UHFFFAOYSA-N |
| PubChem CID | 79621 |
| EC No. | 690-750-0 |
| DTXSID | DTXSID6063933 |
| 現地名 | 3-メチル-2-ニトロ安息香酸メチル |
化学・物理的性質
| XLogP | 2 |
|---|---|
| 極性表面積 | 72.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 2 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 235 |
| 融点 | 72-73°C |
| 沸点 | 286.3±20.0 °C(Predicted) |
| 密度 | 1+-.0.06 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | soluble in Methanol |
| 外観・状態 | 個体 |
| 色 | White to Almost white |
| InChI | InChI=1S/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3 |
| InChIKey | NJHDBIXFFZVJGZ-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=CC(C)=C1[N+]([O-])=O |
| CAS データベース | 5471-82-9(CAS DataBase Reference) |
| EPAの化学物質情報 | Benzoic acid, 3-methyl-2-nitro-, methyl ester (5471-82-9) |
化学的特性
Light brown crystalline powder
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 | Skin Irrit. 2 (100%) |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29163990 |
| 危険表示 | Xi |
| 安全措置（S） | 24/25 |
| 危険等級 | IRRITANT |
用途
使用
Methyl 3-methyl-2-nitrobenzoate is used as a raw material for the synthesis of pesticide intermediate 2-amino-5-chloro-N,3-dimethylbenzamide, and is hydrogenated to produce 2-amino-3-methylbenzoic acid methyl ester.