化工社化工社 化学情報印刷レポート · 研究参考用
2-クロロ-4-ニトロ安息香酸
2-クロロ-4-ニトロ安息香酸 · 4-ニトロ-2-クロロ安息香酸 · 2クロロ4ニトロ安息香酸 · 2‐クロロ‐4‐ニトロ安息香酸 · 2-クロロ-4-ニトロ安息香酸, 98% · 2-chloro-4-nitro-benzoicaci · 4-NITRO-2-CHLOROBENZOIC ACID · NSC 150
識別子と物理属性
| CAS No. | 99-60-5 |
|---|---|
| 分子式 | C7H4ClNO4 |
| 平均分子量 | 201.56 g/mol |
| 単同位体質量 | 200.98288529 g/mol |
| SMILES | O=C(O)c1ccc([N+](=O)[O-])cc1Cl |
| InChIKey | QAYNSPOKTRVZRC-UHFFFAOYSA-N |
| PubChem CID | 7448 |
| ChEMBL | CHEMBL4160413 |
| EC No. | 202-771-0 |
| DTXSID | DTXSID2059198 |
| 現地名 | 2-クロロ-4-ニトロ安息香酸 |
化学・物理的性質
| XLogP | 2 |
|---|---|
| 極性表面積 | 83.1 |
| 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 | 1 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 227 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| LogP（分配係数） | 2.19 |
| 融点 | 136-140 °C(lit.) |
| 沸点 | 160.5°C (rough estimate) |
| 密度 | 1.5719 (rough estimate) |
| 屈折率 | 1.6000 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 結晶性粉末 |
| pKa（酸解離定数） | pK1: 1.96 (25°C) |
| 色 | 薄黄色～薄緑 |
| 溶解度 | 1g/L（20℃） |
| BRN | 1912836 |
| InChI | InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11) |
| InChIKey | QAYNSPOKTRVZRC-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1Cl |
| CAS データベース | 99-60-5(CAS DataBase Reference) |
| EPAの化学物質情報 | Benzoic acid, 2-chloro-4-nitro- (99-60-5) |
化学的特性
light yellow to light green crystalline powder
安全性と法規制
| GHS 分類 | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | 2-Chloro-4-nitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DG5425000 |
| 税関コード | 29163900 |
| 危険文句（R） | 36/37/38-41-37/38 |
| 化審法 | (3)-1502 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36 |
用途
使用
The active pharmaceutical ingredient 2-chloro-4-nitrobenzoic acid (2c4n) is a potentially novel therapy for immunodeficiency diseases as an anti-viral and anti-cancer agent and is a dimorph in the solid state. 2c4n is a historically significant compound from a polymorphic point of view, as it was one of the samples used by Ebert and Gottlieb to show that polymorphs can be identified or differentiated through their IR spectra back in 1952[1].