4-ニトロ-3-ピコリンN-オキシド

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

HCID 70633

基本情報

CAS
1074-98-2
標準SMILES
Cc1c[n+]([O-])ccc1[N+](=O)[O-]
InChIKey
SSOURMYKACOBIV-UHFFFAOYSA-N
分子式
C6H6N2O3
平均分子量
154.12 g/mol
単同位体質量
154.03784205

概要

structure

名称と識別子

優先名称
Pyridine, 3-methyl-4-nitro-, 1-oxide
IUPAC
3-methyl-4-nitro-1-oxidopyridin-1-ium
現地名
4-ニトロ-3-ピコリンN-オキシド
英語名
3-Methyl-4-nitropyridine N-Oxide
分子式
C6H6N2O3
分子量
154.12

名称と別名

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
名称をさらに表示
4-ニトロ-3-ピコリンN-オキシド3-メチル-4-ニトロピリジンN-オキシド3-メチル-4-ニトロピリジン N-オキシド4-ニトロ-3-ピコリン N-オキシド3‐メチル‐4‐ニトロピリジンN‐オキシド1-酸化3-メチル-4-ニトロピリジン4-ニトロ-3-ピコリン-N-オキシド3-メチル-4-ニトロピリジン 1-オキシド4-ニトロ-3-メチルピリジン1-オキシド3-メチル-4-ニトロピリジン-1-イウム-1-オラート4-ニトロ-3-ピコリン1-オキシド3-メチル-4-ニトロピリジン1-オキシド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

データベース識別子

CAS
1074-98-2
PubChem CID
70633
DTXSID
DTXSID10148043
ChEMBL
CHEMBL1893701
UNII
34OB5D19MK
EC Number
214-050-8
Nikkaji
J35.409K

物性

構造計算による物性

XLogP
0.1
極性表面積
71.3 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
0
重原子数
11

物理化学的性質

融点
135 · 135-139 °C
沸点
277.46 °C · 277.46°C (rough estimate)
比重(密度)
1.4564 · 1.4564 (rough estimate)
屈折率
1.51 · 1.5100 (estimate)
貯蔵温度
2 · 2-8°C
酸解離定数(Pka)
-1.22 · -1.22±0.10(Predicted)

化学的性質

化学的特性yellow crystalline needles or powder

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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%)

安全データ

wgk
3
rtecs
UT5775000
ridadr
2811
hs_code
29333990
risk_code
40-20/21/22-36/37/38
消防法
危-5-II

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明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.

一般的な説明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].

サプライヤー100 社

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]

関連反応

10 件

化合物ノート

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