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4-ニトロフェニル酢酸
4-ニトロフェニル酢酸 · (4-ニトロフェニル)酢酸 · 4-ニトロベンゼン酢酸 · (p-ニトロフェニル)酢酸 · p-ニトロ-α-トルイル酸 · p-ニトロベンゼン酢酸 · 2-(4-ニトロフェニル)酢酸 · p-ニトロフェニル酢酸
識別子と物理属性
| CAS No. | 104-03-0 |
|---|---|
| 分子式 | C8H7NO4 |
| 平均分子量 | 181.15 g/mol |
| 単同位体質量 | 181.0375077 g/mol |
| SMILES | O=C(O)Cc1ccc([N+](=O)[O-])cc1 |
| InChIKey | YBADLXQNJCMBKR-UHFFFAOYSA-N |
| PubChem CID | 4661 |
| ChEBI | CHEBI:40443 |
| EC No. | 203-168-5 |
| DTXSID | DTXSID6059289 |
| 現地名 | 4-ニトロフェニル酢酸 |
化学・物理的性質
| XLogP | 1.4 |
|---|---|
| 極性表面積 | 83.1 |
| 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 | 2 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 203 |
| 物質分類 | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Chemical shift |
| LogP（分配係数） | 1.54 |
| 蒸気圧 | 0.0000291 [mmHg] |
| Physical Description | Pale yellow solid[Merck Index] Yellow powder[Alfa Aesar MSDS] |
| 融点 | 150-155 °C(lit.) |
| 沸点 | 314.24°C (rough estimate) |
| 密度 | 1.4283 (rough estimate) |
| 屈折率 | 1.5468 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 結晶性粉末 |
| pKa（酸解離定数） | 3.85(at 25℃) |
| 色 | ベージュから黄色 |
| pH | 2.98 at 22.8℃ and 10g/L |
| 溶解度 | わずかに溶ける |
| Merck | 14,6621 |
| BRN | 1911801 |
| InChI | 1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11) |
| InChIKey | YBADLXQNJCMBKR-UHFFFAOYSA-N |
| SMILES | OC(=O)Cc1ccc(cc1)[N+]([O-])=O |
| LogP（分配係数） | 0.3 at 30℃ and pH7.72 |
| CAS データベース | 104-03-0(CAS DataBase Reference) |
| EPAの化学物質情報 | 4-Nitrophenylacetic acid (104-03-0) |
化学的特性
Beige to yellow crystalline powder4-Nitrophenylacetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group.
安全性と法規制
| GHS 分類 | WarningH315 (93.3%): 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 90 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Status: Active Update: 18-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16775Benzeneacetic acid, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | A skin and strong eye irritant[Alfa Aesar MSDS] See Nitrobenzene and Phenylacetic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (93.3%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | AJ1130010 |
| 輸送番号（UN） | UN 3077 9 / PGIII |
| 毒性 | dnr-bcs 500 mg/disc MUREAV170,11,86 |
| 税関コード | 29163900 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (3)-1749 |
| 消防法 | 危-5-II |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36-37/39 |
| 危険等級 | Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1 |
| 貯蔵分類 | 13 - Non Combustible Solids |
用途
使用
Intermediate for dyestuffs, pharmaceuticals, penicillin precursors, local anesthetics.
製法・合成法
純化方法
Crystallise the acid from EtOH/water (1:1), then from sodium-dried diethyl ether and dry it over P2O5 in vacuo. The styphnate has m 196.5-197o (prisms from EtOH). The amide has m 191o (from EtOH). [Beilstein 9 III 2284, 9 IV 1698.]