Pyridine, 3-methyl-4-nitro-, 1-oxide

HCID 70633

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

1074-98-23-Methyl-4-nitropyridine 1-oxide3-Methyl-4-nitropyridine N-oxide5-Methyl-4-nitropyridine N-oxide4-Nitro-3-picoline 1-oxidePyridine, 3-methyl-4-nitro-, 1-oxide4-Nitro-3-methylpyridine N-oxide3-Picoline, 4-nitro-, 1-oxideNSC-74203NSC-16820234OB5D19MKDTXSID10148043
이름 더 보기
4-Nitro 83-Methyl-4-nitropyri3-Methyl-4-nitro-1$l^{5-4-nitropyridine N-Oxide4-Nitro-B-picoline N-oxide4-Nitro-beta-picoline N-oxide
RefChem:503895DTXCID4070534214-050-84-NITRO-3-PICOLINE N-OXIDE3-Methyl-4-nitropyridine-N-oxide4-Nitro-3-picoline-N-oxide3-methyl-4-nitro-1-oxidopyridin-1-ium3-methyl-4-nitropyridin-1-ium-1-olate

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

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)

화학적 성질

yellow crystalline needles or powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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

Regulatory InformationPyridine, 3-methyl-4-nitro-, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk
3
rtecs
UT5775000
ridadr
2811
HS 번호
29333990
risk_code
40-20/21/22-36/37/38
hazard_code
Xn,Xi

화학 및 산업

응용 분야 · 2건

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].

공급사100 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]

관련 반응

10건

화합물 노트

불러오는 중…