3-Cyano-2-pyridone

HCID 577543

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基本情報

CAS: 20577-27-9
標準SMILES: N#Cc1ccc[nH]c1=O
InChIKey: DYUMBFTYRJMAFK-UHFFFAOYSA-N
分子式: C6H4N2O
平均分子量: 120.11 g/mol
単同位体質量: 120.03236276

名称と識別子

優先名称: 3-Cyano-2-pyridone
IUPAC: 2-oxo-1H-pyridine-3-carbonitrile
英語名: 2-Hydroxy-3-cyanopyridine
分子式: C6H4N2O
分子量: 120.11

名称と別名

20577-27-93-CYANO-2-PYRIDONERefChem:4731252-Hydroxynicotinonitrile3-Cyano-2-hydroxypyridine2-Hydroxy-3-cyanopyridine2-Hydroxypyridine-3-carbonitrile95907-03-25657-63-62-oxo-1H-pyridine-3-carbonitrile2-oxo-1,2-dihydropyridine-3-carbonitrile1,2-DIHYDRO-2-OXOPYRIDINE-3-CARBONITRILE

名称をさらに表示

3-Cyano-2-pyridinol3-Cyano-1H-pyridin-2-one3-Cyanopyridin-2(1H)-one2-Hydroy-3-cyanopyridine2-Hydroxy-3-cycnopyridine2-HYDROXY-3-PYRIDINECARBONITRILE

3-Pyridinecarbonitrile, 1,2-dihydro-2-oxo-cyanopyridoneMFCD07363805CHEMBL2314370MFCD006618653-PYRIDINECARBONITRILE, 2-HYDROXY-3-CYANO-2(1H)-PYRIDINONEcyano-pyridone

データベース識別子

CAS: 20577-27-9、95907-03-2
PubChem CID: 577543
DTXSID: DTXSID20942771
ChEMBL: CHEMBL2314370
ChEBI: CHEBI:189264
EC Number: 690-002-3、804-893-5
Nikkaji: J761.157I

物性

構造計算による物性

XLogP: 0.1
極性表面積: 52.9 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 241

物理化学的性質

融点: 90 · 90-94
沸点: 352.3 · 352.3±35.0 °C(Predicted)
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: ジメチルスルホキシドに可溶。
外見: 個体
酸解離定数(Pka): 8.93 · 8.93±0.10(Predicted)
InChI: InChI=1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)
InChIKey: DYUMBFTYRJMAFK-UHFFFAOYSA-N
SMILES: C1(=O)NC=CC=C1C#N
CAS データベース: 20577 · 20577-27-9(CAS DataBase Reference)

化学的性質

化学的特性Dark Yellow Solid

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H318 (95%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.