Pyridine, 3-methyl-4-nitro-, 1-oxide
3-METHYL-4-NITROPYRIDINE 1-OXIDE · 4-Nitro 8 · 3-Methyl-4-nitropyri · 3-Methyl-4-nitro-1$l^{5 · -4-nitropyridine N-Oxide · 4-NITRO-3-PICOLINE N-OXIDE · 4-Nitro-B-picoline N-oxide · 4-Nitro-3-picoline 1-oxide
식별자 및 물리적 특성
| CAS No. | 1074-98-2 |
|---|---|
| 분자식 | C6H6N2O3 |
| 평균 분자량 | 154.12 g/mol |
| 단동위원소 질량 | 154.03784205 g/mol |
| SMILES | Cc1c[n+]([O-])ccc1[N+](=O)[O-] |
| InChIKey | SSOURMYKACOBIV-UHFFFAOYSA-N |
| PubChem CID | 70633 |
| ChEMBL | CHEMBL1893701 |
| EC No. | 214-050-8 |
| DTXSID | DTXSID10148043 |
화학 및 물리적 성질
| XLogP | 0.1 |
|---|---|
| 극성 표면적 | 71.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 156 |
| 녹는점 | 135-139 °C |
| 끓는 점 | 277.46°C (rough estimate) |
| 밀도 | 1.4564 (rough estimate) |
| 굴절률 | 1.5100 (estimate) |
| 저장 조건 | 2-8°C |
| pKa(산도 계수) | -1.22±0.10(Predicted) |
| 물리적 상태 | 결정화된 바늘 또는 분말 |
| 색상 | 노란색 |
| BRN | 140157 |
| 주요 응용 | 진단 검사 제조혈액학조직학 |
| InChI | InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3 |
| InChIKey | SSOURMYKACOBIV-UHFFFAOYSA-N |
| SMILES | C1[N+]([O-])=CC=C([N+]([O-])=O)C=1C |
| NIST | 4-Nitro-3-picoline-n-oxide(1074-98-2) |
화학적 성질
yellow crystalline needles or powder
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Pyridine, 3-methyl-4-nitro-, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | UT5775000 |
| 운송 번호(UN) | 2811 |
| 관세 코드 | 29333990 |
| 위험 문구(R) | 40-20/21/22-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 45-36/37-36-26-22 |
| 포장분류 | II |
| 위험 등급 | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 위험 참고 사항 | Irritant/Possible Mutagen |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
3-Methyl-4-nitropyridine N-Oxide is slightly soluble in water and soluble in common organic solvents such as ethanol. It belongs to the pyridine N-oxide class of heterocyclic compounds. It should be stored in a dry, cool, dark place away from heat sources and strong oxidants. This substance has a certain degree of toxicity, and protective measures should be taken when handling it. It is a core heterocyclic intermediate in the fields of medicine and pesticides and is mainly used to synthesize pyridine drugs and agricultural chemicals.
일반 설명
3-Methyl-4-nitropyridine N-Oxide (POM) is an efficient nonlinear optical organic material having a high nonlinear coefficient and achieving the parametric emission process within the desired spectral range (1–2 μm). POM crystallizes in the orthorhombic class, space group P212121, and point group 222. It is a positive biaxial crystal. It melts at 136°C and the nonlinear coefficient is deff=10 pm/V[1]. This compound exhibits a negative-linear-compressibility (NLC) region as well as exceptionally large positive thermal expansion. The initial compression of the weak supramolecular network in the molecular POM crystal is analogous to the hydrostatic responses of the framework crystals with much stronger cohesion forces. 3-Methyl-4-nitropyridine N-Oxide is a commercial NLO material for pico- and femtosecond optics in the near-IR range[2].