4-クロロピリジンN-オキシド

4-chloropyridine N-oxide

HCID 70724CAS 1121-76-2

部分構造検索類似構造を探す

基本情報

標準SMILES: [O-][n+]1ccc(Cl)cc1
InChIKey: DPJVRASYWYOFSJ-UHFFFAOYSA-N
分子式: C5H4ClNO
平均分子量: 129.54 g/mol
単同位体質量: 128.99814143

名称と識別子

優先名称: 4-chloropyridine N-oxide
IUPAC: 4-chloro-1-oxidopyridin-1-ium
現地名: 4-クロロピリジンN-オキシド
英語名: 4-Chloropyridine N-oxide
分子式: C5H4ClNO
分子量: 129.54

名称と別名

4-Chloropyridine N-oxide4-Chloropyridine 1-oxidePyridine, 4-chloro-, 1-oxideDTXSID0041513NSC-5074F3196UEB9QDTXCID8021513CHLOROPYRIDINE N-OXIDE, 4-Caswell No. 215AUNII-F3196UEB9QEINECS 214-336-2EPA Pesticide Chemical Code 069204

名称をさらに表示

4-クロロピリジンN-オキシド4-クロロピリジン1-オキシド4-クロロピリジン-1-オキシド4-クロロピリジン N-オキシド4-クロロピリジン-N-オキシド4-クロロピリジン-1-イウム-1-オラートTH 285NAURORA KA-3011Chloropyridineoxide4-Chloropuridine N-oxide4-Chloro-pyridine1-oxidePyridine,4-chloro-,1-oxide4-Chloropyridine-N-oxide,98%

RefChem:98617NSC 5074214-336-21121-76-24-chloro-1-oxidopyridin-1-ium4-Chloropyridine oxide4-chloropyridin-1-ium-1-olate4-Chloropyridine-N-oxide

データベース識別子

CAS: 1121-76-2
PubChem CID: 70724
DTXSID: DTXSID0041513
ChEMBL: CHEMBL3186776
UNII: F3196UEB9Q
EC Number: 214-336-2
Nikkaji: J7.265F

物性

構造計算による物性

XLogP: 0
極性表面積: 25.5 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 70.8

実験および物理化学的性質

Collision Cross Section121.6 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0041513]

物理化学的性質

融点: 160 °C · 160 °C (dec.) (lit.)
沸点: 310 · 310.0±15.0 °C(Predicted)
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: powder to crystal
酸解離定数(Pka): 0 · 0+-.0.10(Predicted)
色: White to Light yellow to Light orange
InChI: InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H
InChIKey: DPJVRASYWYOFSJ-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C(Cl)C=1
CAS データベース: 1121 · 1121-76-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Chloropyridine-N-oxide(1121-76-2)
EPAの化学物質情報: 4 · 4-Chloropyridine 1-oxide (1121-76-2)

化学的性質

化学的特性White to off-white powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (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 44 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29333999
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-Chloropyridine N-Oxide can be used for electronic transmission material which can be used to prepare an electronic transport layer that is comprised in an electronic device which makes up a stable display device.

一般的な説明4-Chloropyridine N-oxide forms complexes with uranyl chloride and has been investigated by IR spectra, electronic spectra, molar conductivity and magnetic susceptibility measurements.