化工社化工社 化学情報印刷レポート · 研究参考用
2-メトキシ-5-ニトロアニリン
2-メトキシ-5-ニトロアニリン · ５－ニトロ－２－メトキシアニリン · 2メトキシ5ニトロアニリン · ５ニトロ２メトキシアニリン · 5-ニトロ-o-アニシジン · 2-アミノ-1-メトキシ-4-ニトロベンゼン · 5-ニトロ-o-アニソール · 2-アミノ-4-ニトロアニソール
識別子と物理属性
| CAS No. | 99-59-2 |
|---|---|
| 分子式 | C7H8N2O3 |
| 平均分子量 | 168.15 g/mol |
| 単同位体質量 | 168.05349212 g/mol |
| SMILES | COc1ccc([N+](=O)[O-])cc1N |
| InChIKey | NIPDVSLAMPAWTP-UHFFFAOYSA-N |
| PubChem CID | 7447 |
| ChEMBL | CHEMBL319398 |
| ChEBI | CHEBI:48977 |
| EC No. | 202-770-5 |
| DTXSID | DTXSID0020943 |
| 現地名 | 2-メトキシ-5-ニトロアニリン |
化学・物理的性質
| XLogP | 1.5 |
|---|---|
| 極性表面積 | 81.1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 1 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 169 |
| 物質分類 | Nitrogen Compounds -> Nitroanilines |
| LogP（分配係数） | log Kow= 1.47 |
| 密度 | 1.2068 at 313 °F (NTP, 1992) - Denser than waterwill sink1.2068 @ 156 °C |
| Color/Form | ORANGE-RED NEEDLES FROM ALC, ETHER, WATERRed needles from alcohol |
| 溶解度 | less than 0.1 mg/mL at 67.1 °F (NTP, 1992)Very sol in alcohol, acetone, benzene, acetic acid, ethyl acetatesoluble in ligroineSLIGHTLY SOL IN PETROLEUM ETHERIn water, 115 mg/l @ 23 °C382mg/L in organic solvents at 20 ℃やや溶ける。 <0.01 g/100 mL で 19.5 ºC |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrogen oxides/. |
| 融点 | 244 °F (NTP, 1992)118 °C117-119 °C(lit.) |
| 蒸気圧 | 0.000319 [mmHg]0.04Pa |
| Physical Description | 5-nitro-o-anisidine appears as orange-red needles or orange powder. (NTP, 1992)Orange-red to red solid[HSDB] Orange crystalline powder[MSDSonline] |
| Dissociation Constants | pKa = 2.49 (conjugate acid) |
| 沸点 | 337.07°C (rough estimate) |
| 屈折率 | 1.6010 (estimate) |
| 引火点 | 119℃ |
| 貯蔵条件 | 2-8°C, protect from light |
| pKa（酸解離定数） | 2.42±0.10(Predicted) |
| BRN | 879620 |
| ヘンリー定数 | 7.6×102 mol/(m3Pa) at 25℃, HSDB (2015) |
| 安定性 | 安定していますが、湿気に弱い場合があります。水、酸、強力な酸化剤、酸塩化物、酸無水物、クロロホルメート、液体アニシジンとは混和しません。 |
| InChI | 1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3 |
| InChIKey | NIPDVSLAMPAWTP-UHFFFAOYSA-N |
| SMILES | COc1ccc(cc1N)[N+]([O-])=O |
| LogP（分配係数） | 1.16 at 23℃ |
| CAS データベース | 99-59-2(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzenamine, 2-methoxy-5-nitro-(99-59-2) |
| EPAの化学物質情報 | 2-Methoxy-5-nitroaniline (99-59-2) |
化学的特性
orange to brown powder
安全性と法規制
| GHS 分類 | WarningH302 (12.2%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzenamine, 2-methoxy-5-nitro-Status: Cease Manufacture Update: 11-12-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/10119Benzenamine, 2-methoxy-5-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| その他の安全情報 | IMAP assessments - 5-Nitro-ortho-anisidine and its hydrochloride: Human health tier II assessment |
| 輸送ラベル（DOT） | Poison |
| 火災危険 | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound may include headaches, dizziness, cyanosis, and red blood cell Heinz bodies. Symptoms of exposure to related compounds includes methemoglobinemia, skin sensitization, irritation, corneal damage, and kidney and liver damage. |
| 有害性の概要 | Harmful by inhalation, ingestion, and skin absorptionPotential health effects include methemoglobinemia, skin sensitization, and injury to the kidneys and liver[CAMEO] An irritantEffects in high-dose animal studies include abnormal liver function tests[MSDSonline] |
| 反応性グループ | Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic |
| Special Reports | Bioassay of 5-Nitro-o-anisidine for Possible Carcinogenicity (1978) Technical Rpt Series No. 78-1382 DHEW Pub No. (NIH) 78-1382, U.S. Department of Health Education and Welfare, National Cancer Institute, Bethesda, MD 20014National Toxicology Program. Eleventh Report on Carcinogens (2005). The Report on Carcinogens is an informational scientific and public health document that identifies and discusses substances (including agents, mixtures, or exposure circumstances) that may pose a carcinogenic hazard to human health. 5-Nitro-o-anisidine (99-59-2) is delisted as reasonably anticipated to be a human carcinogen.[Available from, as of July 31, 2009: http://ntp.niehs.nih.gov/ntp/roc/eleventh/append/appb.pdf] |
用途
使用
2-Methoxy-5-nitroaniline was used in the synthesis of 5-(9-acridinylamino)-p-anisidines via reaction with 9-anilinoacridines. It was also used in the synthesis of disazo disperse dyes containing nitro and methoxy groups, used for the dyeing of polyester fibre.
一般的な説明
Orange-red needles or orange powder.