化工社化工社 化学情報印刷レポート · 研究参考用
2,6-ジクロロ-4-ニトロアニリン
2,6-ジクロロ-4-ニトロアニリン · ボトラン75B · ジクロラン【アミン殺虫剤】 · アリサン · ジトラニル · レシサン · ボトラン75W · 2,6-ジクロロ-4-ニトロベンゼンアミン
識別子と物理属性
| CAS No. | 99-30-9 |
|---|---|
| 分子式 | C6H4Cl2N2O2 |
| 平均分子量 | 207.01 g/mol |
| 単同位体質量 | 205.96498273 g/mol |
| SMILES | Nc1c(Cl)cc([N+](=O)[O-])cc1Cl |
| InChIKey | BIXZHMJUSMUDOQ-UHFFFAOYSA-N |
| PubChem CID | 7430 |
| ChEMBL | CHEMBL504381 |
| ChEBI | CHEBI:27864 |
| EC No. | 202-746-4 |
| DTXSID | DTXSID2020426 |
| 現地名 | 2,6-ジクロロ-4-ニトロアニリン |
化学・物理的性質
| XLogP | 2.9 |
|---|---|
| 極性表面積 | 71.8 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 0 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 173 |
| 物質分類 | Textile |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 農薬 | FungicidesActive substance -> EU Pesticides database: Not approvedPesticides -> FungicidesPesticide (Dicloran) -> USDA PDB |
| LogP（分配係数） | log Kow = 2.80 at 25 °C1.802.84 |
| 臭い | Odorless |
| 密度 | 0.28 (bulk)1.6257 (rough estimate) |
| Color/Form | Yellow needles from alcohol and acetic acidYellow crystals |
| 溶解度 | less than 0.1 mg/mL at 77 °F (NTP, 1992)In water, 6.3 mg/L at 20 °CSoluble in ethanol and acidslightly soluble in DMSOAll in g/L at 20 °C: 34 acetone4.6 benzene12 chloroform60 cyclohexane40 dioxane19 ethyl acetateSLIGHTLY SOL IN NON-POLAR SOLVENTSSolubility in water at 20 °C: none0.006g/l(HSDB)1g/L（60℃） |
| Corrosivity | NON-CORROSIVE |
| Human Drugs | Pharmaceuticals |
| 沸点 | at 0.27kPa: 130 °C130°C 2mm |
| Decomposition | When heated to decomposition it emits toxic fumes of /hydrogen chloride and nitrogen oxides/. |
| 融点 | 190-192 °C (lit.) |
| 蒸気圧 | 1.6 x 10-4 Pa (20 °C) |
| 屈折率 | 1.6560 (estimate) |
| 引火点 | 130°C/2mm |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| pKa（酸解離定数） | pK1:-3.31(+1) (25°C) |
| 外観・状態 | powder |
| 色 | 薄黄色～黄色 |
| BRN | 1459581 |
| ヘンリー定数 | 1.2×102 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | 1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 |
| InChIKey | BIXZHMJUSMUDOQ-UHFFFAOYSA-N |
| SMILES | Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O |
| LogP（分配係数） | 2.800 |
| CAS データベース | 99-30-9(CAS DataBase Reference) |
| NISTの化学物質情報 | 2,6-Dichloro-4-nitroaniline(99-30-9) |
| EPAの化学物質情報 | Dichloran (99-30-9) |
化学的特性
yellow granular powder and chunks
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 4.9% (4 of 81) of reports.DangerH300+H310+H330 (34.6%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 81 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzenamine, 2,6-dichloro-4-nitro-Commission Regulation (EC) No 1490/2002Benzenamine, 2,6-dichloro-4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 2,6-dichloro-4-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Dichloran is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)2011/329/EUDicloran: Does not have an individual approval but may be used under an appropriate group standard |
| 火災危険 | Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air. |
| 火災の可能性 | ... NON-FLAMMABLE |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound may include irritation of the nose, eyes, skin and throat, coughing, chest discomfort, nausea and vomiting. Absorption into the body leads to the formation of methemoglobin which in sufficient concentrations causes cyanosis. Exposure to this compound may also cause sensitization and bladder irritation. (NTP, 1992) |
| 有害性の概要 | A skin, eye, and respiratory tract irritant[ICSC] Effects in high-dose animal studies include convulsions, methemoglobinemia, and liver injury[RTECS] No indication that administration of dicloran at 10 mg/day to men for 90 days had any adverse effect. Extensive examinations were made on one industrial worker occupationally exposed to dicloran over three years, with considerable inhalation and dermal exposure for about 60 days/year. No adverse effects were observed. [Reference #1] |
用途
使用
Dichloran is a component for pesticide formulations.
製法・合成法
純化方法
Crystallise Dichloran from aqueous EtOH or *benzene/EtOH. [Beilstein 12 IV 1681.]