化工社化工社 化学情報印刷レポート · 研究参考用
2,3,4,5-テトラクロロニトロベンゼン
2,3,4,5-テトラクロロニトロベンゼン · 1-ニトロ-2,3,4,5-テトラクロロベンゼン · 2,3,4,5-テトラクロロ-1-ニトロベンゼン · 1,2,3,4-テトラクロロ-5-ニトロベンゼン · 2,3,4,5-テトラクロロニトロベンゼン, 100 µg/mL in Toluene · TCBN · 1,2,3,4-tetrachloro-5-nitro-benzen · DB-905
識別子と物理属性
| CAS No. | 879-39-0 |
|---|---|
| 分子式 | C6HCl4NO2 |
| 平均分子量 | 260.9 g/mol |
| 単同位体質量 | 258.87613899 g/mol |
| SMILES | O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl |
| InChIKey | MTBYTWZDRVOMBR-UHFFFAOYSA-N |
| PubChem CID | 13428 |
| ChEMBL | CHEMBL1418603 |
| EC No. | 212-906-5 |
| DTXSID | DTXSID5026097 |
| 現地名 | 2,3,4,5-テトラクロロニトロベンゼン |
化学・物理的性質
| XLogP | 4.9 |
|---|---|
| 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 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 209 |
| 物質分類 | Nitrogen Compounds -> Nitros, Aromatic |
| LogP（分配係数） | log Kow = 3.93 |
| 溶解度 | Solubility: 28.0 mg/L (water) /Tetrachloronitrobenzene/In water, 7.31 mg/L at 20 °Cクロロホルム（微量）、メタノール（微量）7.305mg/L(20℃) |
| 沸点 | 66 °C120.5°C (rough estimate) |
| 融点 | 149 to 153 °F (NTP, 1992)65°C |
| 蒸気圧 | 0.000138 [mmHg] |
| Physical Description | 2,3,4,5-tetrachloronitrobenzene appears as pale yellow crystals. (NTP, 1992)Pale yellow solid[CAMEO] |
| 密度 | 1.9820 (rough estimate) |
| 屈折率 | 1.6200 (estimate) |
| 貯蔵条件 | -20°C Freezer, Under inert atmosphere |
| 外観・状態 | 個体 |
| 色 | オフホワイト |
| ヘンリー定数 | 4.3×10-1 mol/(m3Pa) at 25℃, HSDB (2015) |
| CAS データベース | 879-39-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1,2,3,4-tetrachloro-5-nitro-(879-39-0) |
| EPAの化学物質情報 | 2,3,4,5-Tetrachloronitrobenzene (879-39-0) |
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 7% (3 of 43) of reports.WarningH302 (93%): 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 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 輸送ラベル（DOT） | Poison |
| 火災危険 | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| 健康有害性 | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| 有害性の概要 | A tumorigen[RTECS] An irritant[MSDSonline] |
| 反応性グループ | Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic |
| Special Reports | Courtney KD et alToxicol Appl Pharmacol 35: 239-56 (1976). Effects of pentachlorobenzene, hexachlorobenzene and related compounds on fetal development.USEPAECAO Hazard Profile: Tetrachloronitrobenzene (1980) |
| Reactivity Profile | This compound will behave as a weak oxidizer, and will react with strong reducing agents including hydrides, sulfides and nitrides. |
| Air and Water Reactions | No rapid reaction with air. No rapid reaction with water. |
| Hazard Classes and Categories | Acute Tox. 4 (93%) |
| 消火 | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| 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
1,2,3,4-Tetrachloro-5-nitrobenzene is a toxic contaminant of environmental habitats for various mammals.
一般的な説明
Pale yellow crystals.
製法・合成法
純化方法
Crystallise it from aqueous EtOH. [Beilstein 5 II 187, 5 III 617, 5 IV 728.]