Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-히드록시-6-메틸-2-니트로피리딘
3-히드록시-6-메틸-2-니트로피리딘 · 3-하이드록시-6-메틸-2-나이트로피리딘 · 5-hydroxy-6-nitro-2-picoline · 6-methyl-2-nitropyridin-3-ol · 6-METHYL-2-NITRO-3-PYRIDINOL · 3-Hydroxy-2-nitro-6-picoline · 3-Pyridinol, 6-methyl-2-nitro- · 6-methyl-2-nitro-3-pyridinolate
식별자 및 물리적 특성
| CAS No. | 15128-90-2 |
|---|---|
| 분자식 | C6H6N2O3 |
| 평균 분자량 | 154.12 g/mol |
| 단동위원소 질량 | 154.03784205 g/mol |
| SMILES | Cc1ccc(O)c([N+](=O)[O-])n1 |
| InChIKey | WZMGQHIBXUAYGS-UHFFFAOYSA-N |
| PubChem CID | 84801 |
| EC No. | 239-192-8 |
| DTXSID | DTXSID80164750 |
| 현지명 | 3-히드록시-6-메틸-2-니트로피리딘 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 78.9 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 156 |
| 녹는점 | 106-107 °C (lit.) |
| 끓는 점 | 277.46°C (rough estimate) |
| 밀도 | 1.4564 (rough estimate) |
| 굴절률 | 1.5100 (estimate) |
| 저장 조건 | under inert gas (nitrogen or Argon) at 2-8°C |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 1.01±0.22(Predicted) |
| 색상 | Light orange to Yellow to Green |
| BRN | 974751 |
| InChI | InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3 |
| InChIKey | WZMGQHIBXUAYGS-UHFFFAOYSA-N |
| SMILES | C1([N+]([O-])=O)=NC(C)=CC=C1O |
화학적 성질
yellow fine crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 2933399990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39-36 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3-Hydroxy-6-methyl-2-nitropyridine was used in the synthesis of 3-methoxy-6-methyl-2-nitropyridine.Molecular structure and corresponding vibrational assignments of 3-hydroxy-6-methyl-2-nitropyridine have been investigated using density functional theory (DFT).
일반 설명
Molecular structure and corresponding vibrational assignments of 3-hydroxy-6-methyl-2-nitropyridine have been investigated using density functional theory (DFT).