3-아미노벤조산
3-아미노벤조산 · M-AMINOBENZOIC ACID · Maba · 3-aminobenzoic · META AMINO BENZOIC ACID · 3-Abz-OH · H-3-ABZ-OH · H-M-ABZ-OH
식별자 및 물리적 특성
| CAS No. | 99-05-8 |
|---|---|
| 분자식 | C7H7NO2 |
| 평균 분자량 | 137.14 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 3-아미노벤조산 |
화학 및 물리적 성질
| XLogP | 0.1 |
|---|---|
| 극성 표면적 | 63.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 136 |
| LogP(분배 계수) | 0.65 |
| 용해도 | 5.9 mg/mL at 15 °C>20.6 [ug/mL] (The mean of the results at pH 7.4)5.9g/L(15°C) |
| 녹는점 | 173 °C178-180 °C(lit.) |
| 증기압 | 0.000278 [mmHg] |
| Physical Description | Solid[Merck Index] |
| Ionization Efficiency | Positive3.252.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| 끓는 점 | 251.96°C (rough estimate) |
| 밀도 | 1,51 g/cm3 |
| 굴절률 | 1.5323 (estimate) |
| 인화점 | 150 °C |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| pKa(산도 계수) | 4.78(at 25℃) |
| 물리적 상태 | 가루 |
| 색상 | 흰색 갈색 ~ 베이지 갈색 |
| 냄새 | 냄새 없는 |
| 용해도 | 5.9g/L(15℃) |
| Merck | 14,421 |
| BRN | 471603 |
| 헨리 상수 | 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(분배 계수) | 0.650 |
| NIST | Benzoic acid, 3-amino-(99-05-8) |
| EPA | Benzoic acid, 3-amino- (99-05-8) |
화학적 성질
White to off white crystalline powder
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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 |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| 유해성 요약 | 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%) |
| 유해 작용 | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
용도
용도
3-Aminobenzoic acid is used as an intermediate for dyes, pesticides and other organic synthesis.
일반 설명
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.
제조 및 합성 방법
제조 방법
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.