3-アミノ安息香酸
3-アミノ安息香酸 · 3-カルボキシアニリン · 5-アミノ安息香酸 · m-カルボキシアニリン · m-アミノ安息香酸 · 3アミノ安息香酸 · M‐アミノ安息香酸 · M-AMINOBENZOIC ACID
識別子と物理属性
| CAS No. | 99-05-8 |
|---|---|
| 分子式 | C7H7NO2 |
| 平均分子量 | 137.14 g/mol |
| 単同位体質量 | 137.04767847 g/mol |
| SMILES | Nc1cccc(C(=O)O)c1 |
| InChIKey | XFDUHJPVQKIXHO-UHFFFAOYSA-N |
| PubChem CID | 7419 |
| ChEMBL | CHEMBL307782 |
| ChEBI | CHEBI:42682 |
| EC No. | 202-724-4 |
| DTXSID | DTXSID3059183 |
| 現地名 | 3-アミノ安息香酸 |
化学・物理的性質
| XLogP | 0.1 |
|---|---|
| 極性表面積 | 63.3 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 1 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 136 |
| LogP（分配係数） | 0.65 |
| 溶解度 | 5.9 mg/mL at 15 °C>20.6 [ug/mL] (The mean of the results at pH 7.4)5.9g/L(15℃) |
| 融点 | 173 °C178-180 °C(lit.) |
| 蒸気圧 | 0.000278 [mmHg] |
| Physical Description | Solid[Merck Index] |
| Ionization Efficiency | Positive3.252.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| 沸点 | 251.96°C (rough estimate) |
| 密度 | 1,51 g/cm3 |
| 屈折率 | 1.5323 (estimate) |
| 引火点 | 150 °C |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| pKa（酸解離定数） | 4.78(at 25℃) |
| 外観・状態 | 粉 |
| 色 | 白褐色からベージュ褐色 |
| 臭い | 無臭 |
| Merck | 14,421 |
| BRN | 471603 |
| ヘンリー定数 | 3.7×106 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| InChI | 1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10) |
| InChIKey | XFDUHJPVQKIXHO-UHFFFAOYSA-N |
| SMILES | Nc1cccc(c1)C(O)=O |
| LogP（分配係数） | 0.650 |
| CAS データベース | 99-05-8(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzoic acid, 3-amino-(99-05-8) |
| EPAの化学物質情報 | Benzoic acid, 3-amino- (99-05-8) |
化学的特性
White to off white crystalline powder
安全性と法規制
| GHS 分類 | WarningH302 (78.8%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (96.2%): 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 52 reports by companies from 9 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. |
|---|---|
| 規制情報 | Chemical: Benzoic acid, 3-amino-Status: Active Update: 07-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22177Benzoic acid, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| 有害性の概要 | May cause irritationMay induce methemoglobinemia[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (78.8%)Skin Irrit. 2 (98.1%)Eye Irrit. 2 (98.1%)STOT SE 3 (96.2%) |
| 有害作用 | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DG1225000 |
| 税関コード | 29224995 |
| 危険文句（R） | 22-36/37/38 |
| 化審法 | (3)-1454 |
| 危険表示 | Xn,Xi |
| 安全措置（S） | 26-37/39-36 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
3-Aminobenzoic acid is used as an intermediate for dyes, pesticides and other organic synthesis.
一般的な説明
3-Aminobenzoic acid, popularly known as Mesalazine Impurity E, is a related compound of anti-inflammatory agent Mesalazine. Mesalazine belongs to a group of drugs referred to as aminosalicylates and is generally used in the treatment of inflammatory bowel disease.Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.
製法・合成法
製造方法
3-Aminobenzoic acid is prepared by the reduction of 3-nitrobenzoic acid and used in dye syntheses. Its derivative N,N-dimethyl-3- aminobenzoic acid is also used in the production of dyes.
純化方法
Crystallise the acid from water. [Beilstein 14 IV 1092.]