化工社化工社 化学情報印刷レポート · 研究参考用
2,4,5-トリクロロニトロベンゼン
2,4,5-トリクロロニトロベンゼン · 1,2,4-トリクロロ-5-ニトロベンゼン · 2,4,5-トリクロロ-1-ニトロベンゼン · 1-ニトロ-2,4,5-トリクロロベンゼン · 1,2,4-トリクロロ-5-ニトロベンゼン 塩化物 · 2,4,5-TRICHLORONITROBENZENE · 2,4,5-Trichloronitro · Bifeprunox Impurity 52
識別子と物理属性
| CAS No. | 89-69-0 |
|---|---|
| 分子式 | C6H2Cl3NO2 |
| 平均分子量 | 226.4 g/mol |
| 単同位体質量 | 224.91511134 g/mol |
| SMILES | O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl |
| InChIKey | IBRBMZRLVYKVRF-UHFFFAOYSA-N |
| PubChem CID | 6983 |
| ChEMBL | CHEMBL1323107 |
| EC No. | 201-931-7 |
| DTXSID | DTXSID5026203 |
| 現地名 | 2,4,5-トリクロロニトロベンゼン |
化学・物理的性質
| XLogP | 3.5 |
|---|---|
| 極性表面積 | 45.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 184 |
| 物質分類 | Nitrogen Compounds -> Nitros, Aromatic |
| SpringerMaterials Properties | Boiling point |
| LogP（分配係数） | 3.48 |
| 密度 | 1.79 at 73 °F (NTP, 1992) - Denser than waterwill sink |
| 溶解度 | less than 1 mg/mL at 61 °F (NTP, 1992)27mg/L（20℃） |
| 引火点 | greater than 230 °F (NTP, 1992)170 °C |
| 沸点 | 550 °F at 760 mmHg (NTP, 1992)208 °C @760 [mm Hg]288 °C |
| 融点 | 135 to 136 °F (NTP, 1992)57 °C52-57 °C |
| 蒸気圧 | 0.000792 [mmHg] |
| Physical Description | Prisms or needles in alcoholyellow powder. (NTP, 1992)Yellow solid[CAMEO] Light yellow solid[Sigma-Aldrich MSDS] |
| 屈折率 | 1.6300 (estimate) |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | powder to crystal |
| 色 | EtOH または CS2 からのプリズム |
| CAS データベース | 89-69-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1,2,4-trichloro-5-nitro-(89-69-0) |
| EPAの化学物質情報 | 2,4,5-Trichloronitrobenzene (89-69-0) |
化学的特性
white to light yellow crystal powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 48.1% (37 of 77) of reports.DangerH301 (49.4%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 77 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | TP - indicates a substance that is the subject of a proposed TSCA section 4 test rule. |
| 輸送ラベル（DOT） | Poison |
| 火災危険 | This chemical is probably combustible. (NTP, 1992) |
| 健康有害性 | SYMPTOMS: Exposure to this compound may cause eye and skin irritation. Absorption into the body leads to the formation of methemoglobin which in sufficient concentration causes cyanosis. |
| 有害性の概要 | An irritantMay induce methemoglobinemia[NTP] May cause irritationToxic by ingestionHarmful by inhalation and skin absorption[Sigma-Aldrich MSDS] See Pentachloronitrobenzene and 2,3,4,5-Tetrachloronitrobenzene. |
| 反応性グループ | Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic |
| Reactivity Profile | 2,4,5-TRICHLORONITROBENZENE is incompatible with strong bases and strong oxidizing agents. (NTP, 1992). |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Acute Tox. 3 (49.4%) |
| 消火 | Fires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
用途
使用
2,4,5-Trichloronitrobenzene, is one of the by-products of Lindane (L465990) production, that can be used for agricultural crop protection. It is also used as an intermediate for the synthesis of various chemical compounds, such as a new class of 1H-benzimidazolecarboxamidines, acting as antibacterial and antifungal agents.
一般的な説明
Prisms or needles in alcohol; yellow powder.
製法・合成法
純化方法
Crystallise it from EtOH. [Beilstein 5 IV 728.]