3,4-ジニトロクロロベンゼン
3,4-ジニトロクロロベンゼン · 1-クロロ-3,4-ジニトロベンゼン · 1,2-ジニトロ-4-クロロベンゼン · 4-クロロ-1,2-ジニトロベンゼン · 3,4-DINITROCHLOROBENZENE · Bendamustine Impurity 54 · 4-Chloro-1,2-dinitrobenzen · 3,4-Dinitrochlorobenzene>1-CHLORO-3,4-DINITROBENZENE
識別子と物理属性
| CAS No. | 610-40-2 |
|---|---|
| 分子式 | C6H3ClN2O4 |
| 平均分子量 | 202.55 g/mol |
| 単同位体質量 | 201.9781343 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Cl)cc1[N+](=O)[O-] |
| InChIKey | QVQSOXMXXFZAKU-UHFFFAOYSA-N |
| PubChem CID | 33097 |
| EC No. | 210-223-7 |
| DTXSID | DTXSID3060586 |
| 現地名 | 3,4-ジニトロクロロベンゼン |
化学・物理的性質
| XLogP | 2.2 |
|---|---|
| 極性表面積 | 91.6 |
| 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 | 0 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 224 |
| 密度 | Relative density (water = 1): 1.6871.687 g/mL at 25 °C(lit.) |
| 引火点 | >110 °C>230 °F |
| Decomposition | 315 °C |
| 融点 | 40-41 °C |
| Physical Description | YELLOW CRYSTALS. |
| Kovats Retention Index | 1546.8 |
| 沸点 | 16 °C (4 mmHg) |
| 屈折率 | n20/D 1.587(lit.) |
| 貯蔵条件 | 0-10°C |
| 外観・状態 | 溶けた後の油状の液体 |
| 色 | 黄褐色 |
| 溶解度 | 不溶性 |
| BRN | 521564 |
| CAS データベース | 610-40-2(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 4-chloro-1,2-dinitro-(610-40-2) |
| EPAの化学物質情報 | Benzene, 4-chloro-1,2-dinitro- (610-40-2) |
化学的特性
YELLOW-BROWN OILY LIQUID AFTER MELTING
安全性と法規制
| GHS 分類 | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]H311 (97.8%): Toxic in contact with skin [Danger Acute toxicity, dermal]H331 (91.1%): Toxic if inhaled [Danger Acute toxicity, inhalation]H373 (97.8%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (97.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Benzene, 4-chloro-1,2-dinitro-: Does not have an individual approval but may be used under an appropriate group standard |
| 火災危険 | Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| EC 分類 | Symbol: T, NR: 23/24/25-33-50/53S: (1/2)-28-36/37-45-60-61Note: C |
| UN 分類 | UN Hazard Class: 6.1UN Pack Group: II |
| Chemical Dangers | Decomposes on heating. This produces toxic and corrosive fumes. Reacts with strong oxidants and strong bases. |
| Packaging and Labelling | Do not transport with food and feedstuffs. Marine pollutant. |
| Hazard Classes and Categories | Acute Tox. 3 (100%)Acute Tox. 3 (97.8%)Acute Tox. 3 (91.1%) |
用途
説明
Securinine is derived from the leaf of Securinega suffruticosa Rehd., which was first separated by V.I.Murav’eva in 1956 . Securinega suffruticosa Rehd., a kind of subshrub plant, is widely distributed in temperate and subtropical regions . It has strong adaptability and can be planted in most parts of China. Moreover, it is rich in natural resources. Securinega suffruticosa Rehd. is a folk medicine whose root is the main component, with the effects of activating circulation, spleen, and stomach to treat rheumatism waist pain, limb numbness, infant malnutrition, and other diseases. The roots, stems, leaves, flowers, and skin of Securinega suffruticosa Rehd. contain alkaloids, in which securinine is the main ingredient.
来歴
Securinine was first isolated by a Soviet scholar from the Wusuli region, but its chemical structure was separated and finally determined by Chinese scholars from local sources . The main structural feature is a tetracyclic compound containing an indolizine, pyrrole elidine, or quinolizine ring and an α, β-unsaturated pentahydrin ring whose basic structural skeleton type is as shown in what follows .Owing to the complexity of the chemical reaction of securinine, reports on its chemical reactivity and structural modification have been relatively scarce since securinine was reported on in 1956. However, the research on chemical total synthesis and biological activities of securinine has made a certain amount of progress.Securinine has a rigid molecular structure containing four rings and three chiral centers, which makes synthesis difficult. From 1974 to 1978, three research groups from Japan, the USA, and Canada studied the biosynthesis of securinine by feeding animals with isotope-labeled S. suffruticosa.
使用
3,4-Dinitrochlorobenzene is a useful reactant in organic synthesis.