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3-アミノ-2,5-ジクロロ安息香酸
3-アミノ-2,5-ジクロロ安息香酸 · アミビン · アモベン · ベガベン · オルナメンタルウィーナー · クロラムベド · ベギベン · クロラムベン
識別子と物理属性
| CAS No. | 133-90-4 |
|---|---|
| 分子式 | C7H5Cl2NO2 |
| 平均分子量 | 206.02 g/mol |
| 単同位体質量 | 204.96973376 g/mol |
| SMILES | Nc1cc(Cl)cc(C(=O)O)c1Cl |
| InChIKey | HSSBORCLYSCBJR-UHFFFAOYSA-N |
| PubChem CID | 8630 |
| ChEMBL | CHEMBL446021 |
| ChEBI | CHEBI:82183 |
| EC No. | 205-123-5 |
| DTXSID | DTXSID2020262 |
| 現地名 | 3-アミノ-2,5-ジクロロ安息香酸 |
化学・物理的性質
| XLogP | 2 |
|---|---|
| 極性表面積 | 63.3 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 1 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 188 |
| 物質分類 | Hazardous Air Pollutants (HAPs) |
| SpringerMaterials Properties | Fusion temperature |
| 農薬 | Pesticide -> EPA IRISHerbicidesActive substance -> EU Pesticides database: Not approvedPesticides -> Herbicides, Other |
| LogP（分配係数） | log Kow = 1.111.46 |
| 臭い | ODORLESS |
| Color/Form | COLORLESS CRYSTALLINE SOLID |
| 溶解度 | less than 0.1 mg/mL at 72 °F (NTP, 1992)water solubility = 700 mg/l @ 25 °CSOLUBILITY IN ETHANOL: 172 G/L @ 25 °CSOL IN ALKALISOLUBILITY IN ACETONE: 23.27 G/100 G @ 29 °CFor more Solubility (Complete) data for AMIBEN (9 total), please visit the HSDB record page.アセトニトリル（微量）、DMSO（微量）、メタノール（微量）700mg/L（25℃） |
| Decomposition | DISASTER HAZARD: WHEN HEATED TO DECOMP, IT EMITS HIGHLY TOXIC FUMES SUCH AS /HYDROGEN/ CHLORIDE AND NITROUS OXIDES.... DANGEROUSWHEN ... /IN/ CONTACT WITH ACIDS OR ACID FUMES THEY EVOLVE HIGHLY TOXIC /HYDROGEN/ CHLORIDE FUMES. SOME ORG CHLORIDES DECOMP TO YIELD PHOSGENE. /CHLORIDES/ |
| 融点 | 381 to 387 °F (NTP, 1992)200-201 °CMP: ABOVE 195 °C /TECHNICAL PRODUCT/200 °C |
| 蒸気圧 | 0.007 mmHg at 212 °F (NTP, 1992)0.0000001 [mmHg]930 mPa @ 100 °C0.007 [mm Hg] @100 °C |
| Physical Description | Purplish white powder or light purple solid. (NTP, 1992)Colorless odorless solidTechnical product is purplish white solid[HSDB] |
| Stability/Shelf Life | RAPIDLY DECOMPOSED BY LIGHT |
| 沸点 | 312 °C |
| 密度 | 1.4062 (rough estimate) |
| 屈折率 | 1.6100 (estimate) |
| 貯蔵条件 | 0-6°C |
| pKa（酸解離定数） | 2.75±0.25(Predicted) |
| 外観・状態 | 粉 |
| 色 | ペールベージュ |
| Merck | 13,2082 |
| BRN | 2365906 |
| ヘンリー定数 | 2.6×105 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 主な用途 | ペプチド合成 |
| InChI | 1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12) |
| InChIKey | HSSBORCLYSCBJR-UHFFFAOYSA-N |
| SMILES | Nc1cc(Cl)cc(C(O)=O)c1Cl |
| CAS データベース | 133-90-4(CAS DataBase Reference) |
| NISTの化学物質情報 | 3-Amino-2,5-dichlorobenzoic acid(133-90-4) |
| EPAの化学物質情報 | Chloramben (133-90-4) |
化学的特性
Chloramben is a colorless, odorless, crystalline solid.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.DangerH315 (92.9%): Causes skin irritation [Warning Skin corrosion/irritation]P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Hazard Traits - Dermatotoxicity2002/2076The 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.) |
| 輸送ラベル（DOT） | Class 9 |
| 火災危険 | Flash point data for this compound is not available, but it is probably combustible. (NTP, 1992) |
| 火災の可能性 | Nonflammable |
| 健康有害性 | ACUTE/CHRONIC HAZARDS: This compound emits toxic fumes when heated to decomposition. (NTP, 1992) |
| 有害性の概要 | Chloramben is used as a herbicide on a number of crops. Limited information is available on the health effects of chloramben. Acute (short-term) exposure to high levels of chloramben in humans results in mild to moderate dermal irritation. No information is available on the chronic (long-term) effects of chloramben in humans. Animal studies have reported effects on the liver from chronic oral exposure to chloramben. A National Toxicology Program Study reported that oral exposure to chloramben caused liver tumors in mice, but not in rats. EPA has not classified chloramben for potential carcinogenicity.Rapidly excreted after ingestion[EXTOXNET PIP - Chloramben] Little or no sensitization reactions observed in male guinea pigsHistopathological liver changes observed in 18-month dietary study of mice (LOAEL of 15 mg/kg/day for hepatic effects)[ToxPlanet: EPA - Health Effects Assessments] A mild to moderate skin irritant[HSDB] A skin and strong eye irritantTargets the liver[Sigma-Aldrich MSDS] |
| 反応性グループ |
用途
使用
Chloramben may be used as an analytical reference standard for the determination of the analyte in water samples using liquid chromatography with electrochemical detection (LC-EC).
一般的な説明
Purplish white powder or light purple solid.