3,5-디나이트로벤조 산
3,5-디나이트로벤조산 · 3,5-디니트로벤조산 · 3,5-DINITROBENZOATE · 3,5-DNBA · DNBA)3,5-Dinitrobenz · 3,5-Dinitrobenzoic acid Solution, 100ppm · 3.5-Dinitr · 3,5-dinitrobenzoic
식별자 및 물리적 특성
| CAS No. | 99-34-3 |
|---|---|
| 분자식 | C7H4N2O6 |
| 평균 분자량 | 212.12 g/mol |
| 단동위원소 질량 | 212.00693585 g/mol |
| SMILES | O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
| InChIKey | VYWYYJYRVSBHJQ-UHFFFAOYSA-N |
| PubChem CID | 7433 |
| ChEMBL | CHEMBL118713 |
| ChEBI | CHEBI:73914 |
| EC No. | 202-751-1 |
| DTXSID | DTXSID7059195 |
| 현지명 | 3,5-디나이트로벤조 산 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 129 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 271 |
| 물질 분류 | Nitrogen Compounds -> Nitrobenzoic Acids |
| SpringerMaterials Properties | Crystal structure |
| LogP(분배 계수) | 1.75 |
| 증기압 | 0.00000141 [mmHg] |
| Physical Description | Solid[Merck Index] Light yellow crystalline solid[Sigma-Aldrich MSDS] |
| Ionization Efficiency | Negative0.7910.5Agilent XCTElectrospray ionizationammonia (10nM) |
| 녹는점 | 204-206 °C (lit.) |
| 끓는 점 | 351.93°C (rough estimate) |
| 밀도 | 1.683 |
| 굴절률 | 1.5300 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 에탄올: 가용성0.5g/10mL, 투명하고 노란색에서 매우 진한 녹황색 |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | pK1:2.85 (25°C) |
| 색상 | 노란색 결정체 |
| 용해도 | 1350mg/L(25℃) |
| Merck | 14,3276 |
| BRN | 1914286 |
| 헨리 상수 | 8.0×104 mol/(m3Pa) at 25℃, Abraham and Jr. (2019) |
| 안정성 | 안정적인. 강한 염기와 접촉하면 화재가 발생할 수 있습니다. 강염기, 강산화제와 호환되지 않습니다. |
| InChI | 1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11) |
| InChIKey | VYWYYJYRVSBHJQ-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O |
| LogP(분배 계수) | 1.51 at 20℃ |
| NIST | Benzoic acid, 3,5-dinitro-(99-34-3) |
| EPA | 3,5-Dinitrobenzoic acid (99-34-3) |
화학적 성질
White to pale yellow monoclinic prismatic crystal. Soluble in alcohol and glacial acetic acid, slightly soluble in water, ether and carbon disulfide. Can be volatile with water vapor.
안전 및 규제
| GHS 분류 | WarningH302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, 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 111 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 3,5-dinitro-Status: Active Update: 09-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/58213,5-Dinitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] See 3-Nitrobenzoic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (99.1%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DG9140700 |
| 운송 번호(UN) | UN1325 |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 22-36/37/38-68-11 |
| 위험 표시 | Xn,F |
| 안전 문구(S) | 26-36/37/39-16 |
| 포장분류 | III |
| 위험 등급 | 4.1Acute Tox. 4 OralAquatic Chronic 4Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 기존화학 물질 | KE-11937 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3,5-Dinitrobenzoic acid, is used as a reagent used in the derivatization of resins and the determination of ampicillin.
일반 설명
3,5-Dinitrobenzoic acid forms an adduct with 3,5-dimethylpyridine and the crystal structure of adduct has been studied at room temperature and 80K for both undeuterated and deuterated compounds. It forms 1:1 cocrystal with analgesic drug, ethenzamide and exists in two polymorphic forms.
제조 및 합성 방법
제조 방법
3,5-Dinitrobenzoic acid is synthesized by nitration of benzoic acid. Sulfuric acid was added to the dry reaction pot, and benzoic acid was added under stirring. Heat to 60°C, add fuming nitric acid dropwise, and complete the dropwise addition below 85°C. React at 80-85°C for 1 h, 100°C for 0.5-1h, and then heat up to 135°C for 2h. Leave overnight. The reaction solution was put into ice water to separate out crystals, filtered, washed with water and then washed with 50% ethanol to obtain 3,5-dinitrobenzoic acid. Yield 70%.