6-Hydroxynicotinonitrile

HCID 7062197

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Grundinformationen

CAS: 94805-52-4
Standard-SMILES: N#Cc1ccc(=O)[nH]c1
InChIKey: CCQUUHVUQQFTGV-UHFFFAOYSA-N
Summenformel: C6H4N2O
Durchschnittliche Molmasse: 120,11 g/mol
Monoisotopische Masse: 120,03236275

Namen und Bezeichner

Bevorzugter Name: 6-Hydroxynicotinonitrile
IUPAC: 6-oxo-1H-pyridine-3-carbonitrile
Englischer Name: 3-CYANO-6-HYDROXYPYRIDINE
Summenformel: C6H4N2O
Molmasse: 120.11

Namen und Synonyme

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

Weitere Namen anzeigen

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-

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
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: 256 · 256-258
Siedepunkt: 332.7 · 332.7±35.0 °C(Predicted)
Dichte: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: Keep Cold
pka: 8.67 · 8.67±0.10(Predicted)
Aggregatzustand: solid
Farbe: 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 Datenbank: 94805 · 94805-52-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.