3-Cyano-2-pyridone

HCID 577543CAS 20577-27-9

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Grundinformationen

Standard-SMILES: N#Cc1ccc[nH]c1=O
InChIKey: DYUMBFTYRJMAFK-UHFFFAOYSA-N
Summenformel: C6H4N2O
Durchschnittliche Molmasse: 120,11 g/mol
Monoisotopische Masse: 120,03236276

Namen und Bezeichner

Bevorzugter Name: 3-Cyano-2-pyridone
IUPAC: 2-oxo-1H-pyridine-3-carbonitrile
Englischer Name: 2-Hydroxy-3-cyanopyridine
Summenformel: C6H4N2O
Molmasse: 120.11

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 52,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 241

Physikochemische Eigenschaften

Schmelzpunkt: 90 · 90-94
Siedepunkt: 352.3 · 352.3±35.0 °C(Predicted)
Dichte: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in dimethyl sulfoxide.
Aggregatzustand: Solid
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 Datenbank: 20577 · 20577-27-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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.