기본 정보
- CAS
1074-98-2- 표준 SMILES
Cc1c[n+]([O-])ccc1[N+](=O)[O-]- InChIKey
SSOURMYKACOBIV-UHFFFAOYSA-N- 분자식
- C6H6N2O3
- 평균 분자량
- 154.12 g/mol
- 단동위원소 질량
- 154.03784205
개요
structure
이름 및 식별자
- 우선 이름
- Pyridine, 3-methyl-4-nitro-, 1-oxide
- IUPAC
- 3-methyl-4-nitro-1-oxidopyridin-1-ium
- 영어명
- 3-Methyl-4-nitropyridine N-Oxide
- 분자식
- C6H6N2O3
- 분자량
- 154.12
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1074-98-2- PubChem CID
- 70633
- DTXSID
DTXSID10148043- ChEMBL
CHEMBL1893701- UNII
- 34OB5D19MK
- EC Number
- 214-050-8
- Nikkaji
- J35.409K
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 71.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 156
물리화학적 성질
- 녹는점
- 135 · 135-139 °C
- 끓는 점
- 277.46 °C · 277.46°C (rough estimate)
- 밀도
- 1.4564 · 1.4564 (rough estimate)
- 굴절률
- 1.51 · 1.5100 (estimate)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- -1.22 · -1.22±0.10(Predicted)
- 물리적 상태
- 결정화된 바늘 또는 분말
- 색상
- 노란색
- BRN
- 140157 · 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 · 4-Nitro-3-picoline-n-oxide(1074-98-2)
화학적 성질
yellow crystalline needles or powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (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.
유해성 정보
안전 데이터
- wgk
- 3
- rtecs
- UT5775000
- ridadr
- 2811
- HS 번호
- 29333990
- risk_code
- 40-20/21/22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 45-36/37-36-26-22
- 포장분류
- II
- 위험 등급
- 6.1
- 위험 참고 사항
- Irritant/Possible Mutagen
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요3-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 설명3-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].
상·하류 제품 정보
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