4-アミノ-m-クレゾール
4-アミノ-m-クレゾール · 4-アミノ-m-クレゾル · 4アミノmクレゾ-ル · 4-アミノ-3-メチルフェノール · 4-ヒドロキシ-2-メチルアニリン · 4‐アミノ‐M‐クレゾール · 4-AMINO-M-CRESOL · 4-AMINO-3-METHYLPHENOL
識別子と物理属性
| CAS No. | 2835-99-6 |
|---|---|
| 分子式 | C7H9NO |
| 平均分子量 | 123.15 g/mol |
| 単同位体質量 | 123.06841391 g/mol |
| SMILES | Cc1cc(O)ccc1N |
| InChIKey | QGNGOGOOPUYKMC-UHFFFAOYSA-N |
| PubChem CID | 17819 |
| ChEMBL | CHEMBL3092390 |
| ChEBI | CHEBI:55546 |
| EC No. | 220-621-2 |
| DTXSID | DTXSID2049262 |
| 現地名 | 4-アミノ-m-クレゾール |
化学・物理的性質
| XLogP | 0.9 |
|---|---|
| 極性表面積 | 46.3 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 94.9 |
| 化粧品 | Cosmetic ingredients (4-Amino-m-Cresol) -> CIR (Cosmetic Ingredient Review)Hair dyeing |
| 融点 | 176-179 °C (lit.) |
| 沸点 | 229.26°C (rough estimate) |
| 密度 | 1.0877 (rough estimate) |
| 屈折率 | 1.5380 (estimate) |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| 溶解度 | soluble in Methanol不溶性 |
| pKa（酸解離定数） | 10.34±0.18(Predicted) |
| 外観・状態 | 粉 |
| 色 | 茶色 |
| BRN | 2078803 |
| 化粧品成分の機能 | ヘアカラーリング |
| InChI | 1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3 |
| InChIKey | QGNGOGOOPUYKMC-UHFFFAOYSA-N |
| SMILES | Cc1cc(O)ccc1N |
| LogP（分配係数） | 0.51 at 22℃ |
| CAS データベース | 2835-99-6(CAS DataBase Reference) |
| NISTの化学物質情報 | 4-Amino-3-methyl phenol(2835-99-6) |
| EPAの化学物質情報 | Phenol, 4-amino-3-methyl- (2835-99-6) |
化学的特性
Light gray powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.8% (1 of 130) of reports.WarningH302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 130 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Phenol, 4-amino-3-methyl-Status: Active Update: 03-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23006Phenol, 4-amino-3-methyl-: 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 - Phenol, 4-amino-3-methyl-: Human health tier II assessment |
| Hazard Classes and Categories | Acute Tox. 4 (99.2%)Acute toxicity - category 4 |
| 毒性の概要 | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| F | 8-10-23 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | GO6826000 |
| 輸送番号（UN） | UN3077 |
| 税関コード | 29222900 |
| 危険文句（R） | 22-36/37/38-20/21/22 |
| 化審法 | (3)-707 |
| 安衛法 | 変異原性物質 |
| 危険表示 | Xn |
| 安全措置（S） | 26-37/39-36/37/39-36-24/25 |
用途
用途
有機合成原料。
説明
4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).
使用
4-Amino-3-methylphenol is a useful reagent for the synthesis of piperidine (piperazine)-amide substituted derivatives as multi-target antipsychotics.4-Amino-3-methylphenol was used in synthesis of a new type of tweezer-molecule in which a strongly preferred binding conformation is generated by convergent, intramolecular hydrogen bonding.
一般的な説明
4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).
製法・合成法
純化方法
Crystallise it from 50% EtOH. [Beilstein 13 H 593, 13 IV 1698.]