3-フルオロ-4-ニトロピリジンN-オキシド

3-Fluoro-4-nitropyridin-1-ium-1-olate

HCID 594028CAS 769-54-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cc[n+]([O-])cc1F
InChIKey: QHWIGULJOZAPAQ-UHFFFAOYSA-N
分子式: C5H3FN2O3
平均分子量: 158.09 g/mol
単同位体質量: 158.01277018

名称と識別子

優先名称: 3-Fluoro-4-nitropyridin-1-ium-1-olate
IUPAC: 3-fluoro-4-nitro-1-oxidopyridin-1-ium
現地名: 3-フルオロ-4-ニトロピリジンN-オキシド
英語名: 3-Fluoro-4-nitropyridine-N-oxide
分子式: C5H3FN2O3
分子量: 158.09

名称と別名

3-fluoro-4-nitropyridin-1-ium-1-olatePyridine, 3-fluoro-4-nitro-, 1-oxideRefChem:501801813-990-1769-54-03-Fluoro-4-nitropyridine-N-oxide3-Fluoro-4-nitropyridine 1-oxide3-Fluoro-4-nitropyridine N-oxide3-fluoro-4-nitro-1-oxidopyridin-1-ium3-Fluoro-4-nitro-1-oxido-pyridin-1-iumMFCD002340273-Fluor-4-nitro- pyridin-N-oxid

名称をさらに表示

3-フルオロ-4-ニトロピリジンN-オキシド3-fluoro-4-nitro-, 1-oxideFLUORO-4-NITROPYRIDINE N-OXIDE3-Fluoro-4-nitropyridine-N-oxide 98%3-fluoro-4-nitro-1$l^{5}-pyridin-1-one3-FLUORO-4-NITROPYRIDINE-N-OXIDE ISO 9001：2015 REACH

SY0278683-fluoro-4-nitropyridine-1-oxide3-fluoro-4-nitro-1-pyridin-1-onePyridine,3-fluoro-4-nitro-,1-oxide4-nitro-3-flA838916SCHEMBL18150793-fluoro-4-nitropyridine1-oxide

データベース識別子

CAS: 769-54-0
PubChem CID: 594028
DTXSID: DTXSID00344032
EC Number: 813-990-1
Nikkaji: J3.593.117A

物性

構造計算による物性

XLogP: -0.2
極性表面積: 71.3 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 122 ℃ · 122℃
沸点: 417.9 · 417.9±25.0 °C(Predicted)
比重(密度): 1.56 · 1.56
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
酸解離定数(Pka): -2.08 · -2.08±0.10(Predicted)
外見: woolen crystalline needles
色: Lemon, tiny
InChI: InChI=1S/C5H3FN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
InChIKey: QHWIGULJOZAPAQ-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C([N+]([O-])=O)C=1F

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.