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-4-ニトロアニリン
2-メトキシ-4-ニトロアニリン · 4-ニトロ-o-アニシジン · 5-ニトロ-2-アミノアニソール · ファーストレッドBベース · 4-ニトロ-2-(メトキシ)アニリン · ファーストレッドB-Tベース · ダイトーレッドベースB · ファーストレッドベースB
識別子と物理属性
| CAS No. | 97-52-9 |
|---|---|
| 分子式 | C7H8N2O3 |
| 平均分子量 | 168.15 g/mol |
| 単同位体質量 | 168.05349212 g/mol |
| SMILES | COc1cc([N+](=O)[O-])ccc1N |
| InChIKey | GVBHRNIWBGTNQA-UHFFFAOYSA-N |
| PubChem CID | 7337 |
| ChEMBL | CHEMBL1518220 |
| EC No. | 202-588-6 |
| DTXSID | DTXSID0038700 |
| 現地名 | 2-メトキシ-4-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 -> Other Aromatics (Nitrogen) |
| Physical Description | CBIDeep yellow solid[NTP] Powder[Alfa Aesar MSDS] |
| 融点 | 140-142 °C(lit.) |
| 沸点 | 337.07°C (rough estimate) |
| 密度 | 1,211 g/cm3 |
| 屈折率 | 1.6010 (estimate) |
| 貯蔵条件 | Store below +30°C. |
| 溶解度 | 0.2g/リットルわずかに溶ける |
| pKa（酸解離定数） | 1.02±0.10(Predicted) |
| 外観・状態 | 結晶性粉末 |
| 色 | 黄色からオレンジ |
| pH | 6.2 (0.2g/l, H2O, 20℃) |
| BRN | 879619 |
| InChI | 1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3 |
| InChIKey | GVBHRNIWBGTNQA-UHFFFAOYSA-N |
| SMILES | COc1cc(ccc1N)[N+]([O-])=O |
| CAS データベース | 97-52-9(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzenamine, 2-methoxy-4-nitro-(97-52-9) |
| EPAの化学物質情報 | 2-Methoxy-4-nitroaniline (97-52-9) |
化学的特性
2-Methoxy-4-nitroaniline is a yellow to orange crystalline powder. 2-Methoxy-4-nitroaniline (MONA) is a potential nonlinear optical (NLO) material, the N12–O19 bond length of MONA molecule is essentially controlled by the p-character of these hybrid orbitals and also by the nature of the N12–O19 bond. The molecular geometry of the compound is almost planar with the substituents[1].
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.5% (1 of 211) of reports.WarningH302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 211 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzenamine, 2-methoxy-4-nitro-Benzenamine, 2-methoxy-4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 2-methoxy-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)Status: Active Update: 14-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/68992-Methoxy-4-nitroaniline: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - Benzenamine, 2-methoxy-4-nitro-: Human health tier II assessment |
| 有害性の概要 | Suspected of being able to induce methemoglobinemiaOf 14 dye-stuff employees with positive patch test reactions to dye-stuffs, only 1 showed sensitization to this compoundNot a skin or eye irritant in rabbitsNo evidence of skin sensitization in guinea pig maximization testNo formation of methemoglobin or increased Heinz bodies detected in cats following oral administration[NTP] A 28-day oral study of rats produced changes in hematology, increased absolute and relative liver and spleen weights, myocardial necrosis, extramedullary hematopoiesis in the spleen, and a NOEL of 30 mg/kg/day[JECDB] An irritantMay induce methemoglobinemiaHarmful by inhalationToxic by ingestion and skin absorptionSuspected mutagen[Alfa Aesar MSDS] See p-Nitroaniline. See 5-Nitro-o-anisidine. |
| Hazard Classes and Categories | Acute Tox. 4 (99.1%)Acute toxicity - category 4Acute toxicity (Oral) - Category 4 |
| 有害作用 | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | BZ7170000 |
| 輸送番号（UN） | UN 3077 9 / PGIII |
| 税関コード | 29222900 |
| 危険文句（R） | 22-36/37/38-20/21/22 |
| 化審法 | (3)-803 |
| 安衛法 | 変異原性物質 |
| 危険表示 | Xn,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-37/39-36/37 |
| 危険等級 | Acute Tox. 4 OralAquatic Chronic 2Carc. 2 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
医薬?染料中間体、染料助剤
用途
分散染料の中間体
使用
2-Methoxy-4-nitroaniline is used as a photometric reagent for the determination of ethinylestradiol (ETE), a semi-synthetic estrogen that is widely used in oral contraceptives.
一般的な説明
2-Methoxy-4-nitroaniline is an important inducer of CYP1A2 owing to its small molecular size.