4-ニトロ-o-クレゾール
4-ニトロ-o-クレゾール · 4-ニトロ-2-メチルフェノール · 2-メチル-4-ニトロフェノール · 2-ヒドロキシ-5-ニトロトルエン · 2-METHYL-4-NITROPHENOL (4-NITRO-O-CRESOL) · 4-nitro-o-creso · 4-NITRO-2-CRESOL · 4-NITRO-O-CRESOL
識別子と物理属性
| CAS No. | 99-53-6 |
|---|---|
| 分子式 | C7H7NO3 |
| 平均分子量 | 153.14 g/mol |
| 単同位体質量 | 153.04259309 g/mol |
| SMILES | Cc1cc([N+](=O)[O-])ccc1O |
| InChIKey | KDQPMQNHVQVVMR-UHFFFAOYSA-N |
| PubChem CID | 7442 |
| ChEMBL | CHEMBL107610 |
| EC No. | 202-763-7 |
| DTXSID | DTXSID4073889 |
| 現地名 | 4-ニトロ-o-クレゾール |
化学・物理的性質
| XLogP | 1.2 |
|---|---|
| 極性表面積 | 66.1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 0 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 154 |
| Kovats Retention Index | 1588157116441665 |
| 融点 | 93-98 °C(lit.) |
| 沸点 | 266.03°C (rough estimate) |
| 密度 | 1.2744 (estimate) |
| 屈折率 | 1.5744 (estimate) |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | 7.43±0.22(Predicted) |
| 色 | オフホワイト |
| InChI | InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3 |
| InChIKey | KDQPMQNHVQVVMR-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C([N+]([O-])=O)C=C1C |
| CAS データベース | 99-53-6(CAS DataBase Reference) |
| EPAの化学物質情報 | Phenol, 2-methyl-4-nitro- (99-53-6) |
化学的特性
white crystals
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.5%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | GP2700000 |
| 輸送番号（UN） | UN 2446 6.1/PG 3 |
| 毒性 | LD50 oral(mouse) 390 mg/kg |
| 税関コード | 2908990000 |
| 危険文句（R） | 22-36/37/38 |
| 化審法 | (3)-790 |
| 危険表示 | Xn,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36 |
| 危険等級 | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 |
用途
使用
2-Methyl-4-nitrophenol is suitable as a target compound in the study on measurement of methylnitrophenol concentrations and stable isotope ratios in the atmospheric particulate matter and as an internal standard in the determination of monoaromatic nitro compounds in atmospheric aerosols using high performance liquid chromatography electrospray tandem mass spectrometry (HPLC/ESI-MS/MS) method.It may be used as starting material in the synthesis of 2-bromo-4-nitro-6-methylphenol.
一般的な説明
2-Methyl-4-nitrophenol is a nitrophenol derivative. The study of its crystal structure reveals the molecule to be nearly planar. Its synthesis has been reported. FT-IR and FT-Raman spectra and molecular modeling of 2-methyl-4-nitrophenol have been analyzed. It is reported to be one of the compounds in diesel exhaust particles (DEP) that shows potential vasodilatation activity in rats. Its reduction catalyzed by porous carbon-encapsulated gold nanoparticles has been investigated.
製法・合成法
製造方法
2-methyl-4-nitrophenol is prepared by the reaction of 2-methyl-4-nitroaniline with sodium hydroxide and hydrochloric acid.