化工社化工社 化学情報印刷レポート · 研究参考用
3-クロロアニリン
3-クロロアニリン · ダイトーオレンジベースGC · オレンジベースNGC · 3-クロロフェニルアミン · オレンジGCベース · 3-クロロベンゼン-1-アミン · C.I.アゾイックジアゾコンポーネント(ベース) · C.I.アゾイックジアゾコンポーネント2(ベース)
識別子と物理属性
| CAS No. | 108-42-9 |
|---|---|
| 分子式 | C6H6ClN |
| 平均分子量 | 127.57 g/mol |
| 単同位体質量 | 127.01887687 g/mol |
| SMILES | Nc1cccc(Cl)c1 |
| InChIKey | PNPCRKVUWYDDST-UHFFFAOYSA-N |
| PubChem CID | 7932 |
| ChEMBL | CHEMBL325415 |
| ChEBI | CHEBI:229245 |
| EC No. | 203-581-0 |
| DTXSID | DTXSID0024761 |
| 現地名 | 3-クロロアニリン |
化学・物理的性質
| XLogP | 1.9 |
|---|---|
| 極性表面積 | 26 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 0 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 74.9 |
| 物質分類 | Nitrogen Compounds -> Amines, Aromatic |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP（分配係数） | log Kow = 1.881.9 |
| 臭い | Characteristic sweet odor特有の臭い |
| 密度 | 1.216 at 68 °F (NTP, 1992) - Denser than waterwill sink1.2150 at 22 °C/4 °CRelative density (water = 1): 1.2161.206 g/mL at 25 °C(lit.) |
| Color/Form | Colorless to light amber, tends to darken during storage |
| 溶解度 | less than 1 mg/mL at 64 °F (NTP, 1992)Soluble in most common organic solventsMiscible in ethanol, ether, and acetoneIn water, 5,400 mg/L at 20 °CSolubility in water, g/100ml at 20 °C: 0.66.2g/リットル6.8g/L(20℃) |
| 引火点 | 255 °F (NTP, 1992)118 °C c.c. |
| 沸点 | 446.9 °F at 760 mmHg (NTP, 1992)230.5 °C95-96 °C11 mm Hg(lit.) |
| Decomposition | When heated to decomposition, it emits toxic fumes of /hydrogen chloride and nitrogen oxides/.230 °C190°C |
| 融点 | 13.5 °F (NTP, 1992)-10.4 °C-10 °C−11-−9 °C(lit.) |
| 蒸気密度 | 4.41 (NTP, 1992) - Heavier than airwill sink (Relative to Air)Relative vapor density (air = 1): 4.4 |
| 蒸気圧 | 1 mm Hg ( 63.5 °C) |
| 屈折率 | n20/D 1.594(lit.) |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 3.46(at 25℃) |
| 色 | 澄んだ淡黄色～褐色 |
| pH | 7.3 (H2O)(saturated aqueous solution) |
| 比熱容量 | Cp(liquid): 1.56 J/(g·K), at 25℃ |
| Merck | 14,2118 |
| BRN | 605969 |
| ヘンリー定数 | 4.7×100 mol/(m3Pa) at 25℃, Chao et al. (2017) |
| 誘電率 | 13.4(19℃) |
| 安定性 | Material darkens in storage with no loss in purity, Material Darkens In Storage |
| InChI | 1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 |
| InChIKey | PNPCRKVUWYDDST-UHFFFAOYSA-N |
| SMILES | Nc1cccc(Cl)c1 |
| LogP（分配係数） | 0.77-2.03 at 25-30℃ |
| CAS データベース | 108-42-9(CAS DataBase Reference) |
| NISTの化学物質情報 | m-Chloroaniline(108-42-9) |
| EPAの化学物質情報 | m-Chloroaniline (108-42-9) |
化学的特性
3-Chloroaniline is a clear pale yellow to brown liquid, which becomes darker during storage, insoluble in water, but soluble in ethanol, ether and acid solution.
安全性と法規制
| GHS 分類 | DangerH301+H311 (25%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oralacute toxicity, dermal]P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 160 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H301: Toxic if swallowed [Danger Acute toxicity, oral] |
|---|---|
| 規制情報 | Chemical: Benzenamine, 3-chloro-Commission Regulation No 844/2012Benzenamine, 3-chloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 3-chloro- 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)Status: Cease Manufacture Update: 07-11-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/68553-Chloroaniline: Does not have an individual approval but may be used under an appropriate group standard |
| 輸送ラベル（DOT） | Poison |
| 火災危険 | This chemical is combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this chemical may include methemoglobinemia and, in large concentrations cyanosisdermatitis, liver and kidney damage, and death. |
| 有害性の概要 | In the United Kingdom between 1961 and 1980, chloroaniline, p-toluidine, nitrobenzene, and nitrochlorobenzene were the most common industrial causes of methemoglobinemia. Dermal exposure was a more frequent route of toxicity than inhalation with these compounds. (Ellenhorn, M.J. and D.G. Barceloux. Medical Toxicology - Diagnosis and Treatment of Human Poisoning. New York, NY: Elsevier Science Publishing Co., Inc. 1988.) A skin and eye irritantCan induce methemoglobinemia[ICSC] Danger of skin sensitization[MAK] |
| 反応性グループ |
用途
用途
有機合成原料。
一般的な説明
Colorless to light amber liquid with a sweet odor.
製法・合成法
製造方法
3-Chloroaniline is obtained by reducing 3-Nitrochlorobenzene with iron powder in the presence of ferrous sulfate.