2-クロロ-5-ニトロベンゾトリフルオリド
2-クロロ-5-ニトロベンゾトリフルオリド · 5-ニトロ-2-クロロ-α,α,α-トリフルオロトルエン · 1-(トリフルオロメチル)-2-クロロ-5-ニトロベンゼン · 1-クロロ-4-ニトロ-2-(トリフルオロメチル)ベンゼン · 2-クロロ-5-ニトロ-1-(トリフルオロメチル)ベンゼン · 1-クロロ-2-(トリフルオロメチル)-4-ニトロベンゼン · 2-(トリフルオロメチル)-4-ニトロフェニルクロリド · 4-クロロ-3-トリフルオロメチル-1-ニトロベンゼン
識別子と物理属性
| CAS No. | 777-37-7 |
|---|---|
| 分子式 | C7H3ClF3NO2 |
| 平均分子量 | 225.55 g/mol |
| 単同位体質量 | 224.98044068 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1 |
| InChIKey | HQROXDLWVGFPDE-UHFFFAOYSA-N |
| PubChem CID | 61213 |
| EC No. | 212-287-1 |
| DTXSID | DTXSID3061130 |
| 現地名 | 2-クロロ-5-ニトロベンゾトリフルオリド |
化学・物理的性質
| XLogP | 4 |
|---|---|
| 極性表面積 | 45.8 |
| 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 | 0 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 228 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 融点 | 22°C |
| 沸点 | 108 °C/10 mmHg (lit.) |
| 密度 | 1.527 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.508(lit.) |
| 引火点 | 210 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | powder to lump to clear liquid |
| 色 | White or Colorless to Yellow |
| 比重 | 1.527 |
| 凝固点 | 20.0 to 23.0 ℃ |
| BRN | 2216169 |
| InChI | 1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H |
| InChIKey | HQROXDLWVGFPDE-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(Cl)c(c1)C(F)(F)F |
| CAS データベース | 777-37-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1-chloro-4-nitro-2-(trifluoromethyl)-(777-37-7) |
| EPAの化学物質情報 | 2-Chloro-5-nitrobenzotrifluoride (777-37-7) |
化学的特性
Clear colourless to light yellow liquid
安全性と法規制
| GHS 分類 | WarningH302 (89.4%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| Hazard Classes and Categories | Acute Tox. 4 (89.4%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | 2810 |
| 税関コード | 29039990 |
| 危険文句（R） | 22-36/37/38-20/21/22 |
| 危険表示 | Xn,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36/37/39-36 |
| 危険等級 | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 | III |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
有機合成原料。
使用
2-Chloro-5-nitrobenzotrifluoride is a polysubstituted organic fluorotoluene analogue. Its molecular structure has a reactive group chlorine atom at the 2-position and a nitro group at the 5-position. Therefore, the substance has high chemical reactivity and is widely used in the field of organic synthesis. It can be used to prepare asymmetric and symmetric diamine monomers containing trifluoromethyl groups, which in turn can be used to further prepare soluble polyimide, a multifunctional molecular material[1].