CAS 94805-52-4 6-Hydroxynicotinonitrile (HCID 7062197)

基本情報

CAS: 94805-52-4
標準SMILES: N#Cc1ccc(=O)[nH]c1
InChIKey: CCQUUHVUQQFTGV-UHFFFAOYSA-N
分子式: C6H4N2O
平均分子量: 120.11 g/mol
単同位体質量: 120.03236275

名称と識別子

優先名称: 6-Hydroxynicotinonitrile
IUPAC: 6-oxo-1H-pyridine-3-carbonitrile
現地名: 3-シアノ-6-ヒドロキシピリジン
英語名: 3-CYANO-6-HYDROXYPYRIDINE
分子式: C6H4N2O
分子量: 120.11

名称と別名

6-HydroxynicotinonitrileRefChem:543440688-401-294805-52-495891-30-83-cyano-6-hydroxypyridine6-oxo-1,6-dihydropyridine-3-carbonitrile6-oxo-1H-pyridine-3-carbonitrile5-CYANO-2-HYDROXYPYRIDINE5-CYANO-2(1H)-PYRIDINONE6-oxo-1,6-dihydro-3-pyridinecarbonitrileMFCD06656489

名称をさらに表示

3-シアノ-6-ヒドロキシピリジン6-オキソ-1,6-ジヒドロ-3-ピリジンカルボニトリル2-HYDROXY-5-CYANO PYRIDINE6-Hydroxynicotinonitrile98%6-Hydroxynicotinonitrile 98%6-Oxo-1,6-dihydropyridin-3-carbonitrile1,6-dihydro-6-oxo-3-Pyridinecarbonitrile

3-PYRIDINECARBONITRILE, 6-HYDROXY-6-Hydroxy-nicotinonitrile5-cyano-2-pyridinone3-cyano-6-hydroxy-pyridineSCHEMBL1974686-oxo-1,6-dihydro-pyridine-3-carbonitrile6-hydroxypyridine-3-carbonitrile3-Pyridinecarbonitrile, 1,6-dihydro-6-oxo-

データベース識別子

CAS: 94805-52-4
PubChem CID: 7062197
DTXSID: DTXSID70915298
EC Number: 688-401-2
Nikkaji: J642.731F

物性

構造計算による物性

XLogP: -0.4
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: 256 · 256-258
沸点: 332.7 · 332.7±35.0 °C(Predicted)
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
貯蔵温度: Keep Cold
酸解離定数(Pka): 8.67 · 8.67±0.10(Predicted)
外見: solid
色: white
InChI: InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
InChIKey: CCQUUHVUQQFTGV-UHFFFAOYSA-N
SMILES: C1NC(=O)C=CC=1C#N
CAS データベース: 94805 · 94805-52-4

化学的性質

化学的特性Light yellow Cryst

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.