化工社化工社 化学情報印刷レポート · 研究参考用
2-アミノ-p-クレゾール
2-アミノ-p-クレゾール · 2-ヒドロキシ-5-メチルアニリン · 4-メチル-2-アミノフェノール · 2-アミノ-4-メチルフェノール · 2アミノ4クレゾ-ル · 2‐アミノ‐P‐クレゾール · 2-AMINO-4-METHYLPHENOL · 4-Methyl-2-aminophenol
識別子と物理属性
| CAS No. | 95-84-1 |
|---|---|
| 分子式 | C7H9NO |
| 平均分子量 | 123.15 g/mol |
| 単同位体質量 | 123.06841391 g/mol |
| SMILES | Cc1ccc(O)c(N)c1 |
| InChIKey | ZMXYNJXDULEQCK-UHFFFAOYSA-N |
| PubChem CID | 7264 |
| ChEMBL | CHEMBL224282 |
| ChEBI | CHEBI:39713 |
| EC No. | 202-457-3 |
| DTXSID | DTXSID4024488 |
| 現地名 | 2-アミノ-p-クレゾール |
化学・物理的性質
| XLogP | 1.2 |
|---|---|
| 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 |
| 物質分類 | Nitrogen Compounds -> Amino Phenols |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| 溶解度 | less than 1 mg/mL at 68 °F (NTP, 1992)わずかに溶ける |
| 沸点 | Sublimes (NTP, 1992)229.26°C (rough estimate) |
| 融点 | 279 °F (NTP, 1992)133-136 °C(lit.) |
| 蒸気圧 | 0.00308 [mmHg] |
| Physical Description | 2-amino-4-methylphenol is a brown powder. (NTP, 1992)Brown solid[CAMEO] Dark brown crystalline solid[Sigma-Aldrich MSDS] |
| 密度 | 1.0877 (rough estimate) |
| 屈折率 | 1.5706 (estimate) |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| pKa（酸解離定数） | 10.06±0.18(Predicted) |
| 外観・状態 | フレークまたは結晶性粉末 |
| 色 | ベージュから灰褐色 |
| BRN | 606494 |
| InChI | InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3 |
| InChIKey | ZMXYNJXDULEQCK-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C(C)C=C1N |
| CAS データベース | 95-84-1(CAS DataBase Reference) |
| EPAの化学物質情報 | 2-Amino-p-cresol (95-84-1) |
化学的特性
White crystal powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 1.5% (1 of 65) of reports.WarningH302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 65 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Status: Active Update: 20-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20332Phenol, 2-amino-4-methyl-: 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 | Flash point data for this chemical are not available, however it is probably combustible. (NTP, 1992) |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes. |
| 有害性の概要 | A skin, eye, and mucous membrane irritant[NTP] A skin and strong eye irritant[Sigma-Aldrich MSDS] |
| 反応性グループ | Phenols and Cresols |
| Reactivity Profile | 2-AMINO-4-METHYLPHENOL reacts with strong oxidizing agents. (NTP, 1992) |
| Air and Water Reactions | It may be sensitive to prolonged exposure to air. Insoluble in water. |
| Hazard Classes and Categories | Acute Tox. 4 (20%) |
| 消火 | Fires involving this compound can be extinguished using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| 非火災時の漏出対応 | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Isolation and Evacuation | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | SJ6078000 |
| 税関コード | 29222900 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (3)-707, (3)-676 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36-37/39 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
2-Amino-4-methylphenol was used in the synthesis of novel functionalized spiropyran derivatives of 2H-1,3-benzoxazinone series.
一般的な説明
Brown powder.
製法・合成法
純化方法
Recrystallise the cresol from H2O, Et2O or toluene. It sublimes in vacuo as plates or needles. The hydrochloride has m 222-224o (dec, from aqueous EtOH). [Beilstein 13 H 601, 13 I 227, 13 II 338, 13 III 1576.]