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3'-ヒドロキシアセトアニリド
3'-ヒドロキシアセトアニリド · m-アセチルアミノフェノール · 3-(アセチルアミノ)フェノール · メタセタモール · ペディツス · リスタール · N-(3-ヒドロキシフェニル)アセトアミド · m-アセトアミノフェノール
識別子と物理属性
| CAS No. | 621-42-1 |
|---|---|
| 分子式 | C8H9NO2 |
| 平均分子量 | 151.16 g/mol |
| 単同位体質量 | 151.06332853 g/mol |
| SMILES | CC(=O)Nc1cccc(O)c1 |
| InChIKey | QLNWXBAGRTUKKI-UHFFFAOYSA-N |
| PubChem CID | 12124 |
| ChEMBL | CHEMBL9419 |
| ChEBI | CHEBI:76987 |
| EC No. | 210-687-0 |
| DTXSID | DTXSID3022089 |
| 現地名 | 3'-ヒドロキシアセトアニリド |
化学・物理的性質
| XLogP | 0.7 |
|---|---|
| 極性表面積 | 49.3 |
| 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 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 147 |
| 医薬品 | Pharmaceutical |
| LogP（分配係数） | 0.73 |
| 溶解度 | less than 1 mg/mL at 72 °F (NTP, 1992)クロロホルム（微量）、DMSO（微量）、メタノール |
| 融点 | 406 °F (NTP, 1992)145-148 °C(lit.) |
| Physical Description | N-acetyl-m-aminophenol is a light gray solid. (NTP, 1992) |
| Collision Cross Section | 129.8 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]137.29 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]130.6 Ų [M+H]+ [CCS Type: TW |
| 沸点 | 273.17°C (rough estimate) |
| 密度 | 1.249 |
| 屈折率 | 1.5810 (estimate) |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| pKa（酸解離定数） | 9.50±0.10(Predicted) |
| 外観・状態 | 結晶、結晶性粉末または針 |
| 色 | オフホワイトから黄褐色またはライトグレー |
| pH | 6-7 (H2O)(saturated solution) |
| BRN | 907998 |
| InChI | 1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) |
| InChIKey | QLNWXBAGRTUKKI-UHFFFAOYSA-N |
| SMILES | CC(=O)Nc1cccc(O)c1 |
| CAS データベース | 621-42-1(CAS DataBase Reference) |
| EPAの化学物質情報 | 3'-Hydroxyacetanilide (621-42-1) |
化学的特性
off-white to tan or light grey crystals,
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Commission Regulation No 844/20123-Acetamidophenol: 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 compound are not available. 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. |
| 反応性グループ | Amides and Imides |
| Reactivity Profile | Phenols do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid. Nitrated phenols often explode when heated. Many of them form metal salts that tend toward detonation by rather mild shock. Flammable gases are formed by the reaction of organic amides with strong reducing agents. Amides are very weak bases (weaker than water). Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx). |
| Air and Water Reactions | Water insoluble. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 消火 | Fires involving this material can be controlled with 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 154 [Substances - Toxic and/or Corrosive (Non-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) |
| F | 1-8 |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | AE4100000 |
| 輸送番号（UN） | 2811 |
| 毒性 | LD50 intraperitoneal in mouse: 1025mg/kg |
| 税関コード | 29242995 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (3)-678 |
| 危険表示 | Xi,Xn |
| hazard_note | Irritant |
| 安全措置（S） | 26-36 |
| 危険等級 | 6.1(b)Eye Irrit. 2Skin Irrit. 2 |
| 包装等級 | III |
| 貯蔵分類 | 11 - Combustible Solids |
用途
一般的な説明
Light gray solid.
製法・合成法
純化方法
Recrystallise the phenol from water. The 3,5-dinitrobenzamide complex gives orange-yellow crystals from hot H2O and has m 212o. [Beilstein 13 H 415, 13 I 132, 13 II 213, 13 III 950, 13 IV 977.]