2-Hydroxy-4,6-dimethylnicotinonitril

3-Cyano-4,6-dimethyl-2-hydroxypyridine

HCID 69856

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Grundinformationen

CAS: 769-28-8
Standard-SMILES: Cc1cc(C)c(C#N)c(=O)[nH]1
InChIKey: OCYMJCILWYHKAU-UHFFFAOYSA-N
Summenformel: C8H8N2O
Durchschnittliche Molmasse: 148,16 g/mol
Monoisotopische Masse: 148,06366288

Überblick

2-Hydroxy-4,6-dimethylnicotinonitrile is a nitrile and a member of pyridines.

Namen und Bezeichner

Bevorzugter Name: 3-Cyano-4,6-dimethyl-2-hydroxypyridine
IUPAC: 4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
Lokaler Name: 2-Hydroxy-4,6-dimethylnicotinonitril
Englischer Name: 3-Cyano-4,6-dimethyl-2-hydroxypyridine
Summenformel: C8H8N2O
Molmasse: 148.16

Namen und Synonyme

769-28-83-Cyano-4,6-dimethyl-2-hydroxypyridine2-Hydroxy-4,6-dimethylnicotinonitrile4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile3-Pyridinecarbonitrile, 1,2-dihydro-4,6-dimethyl-2-oxo-3-CYANO-4,6-DIMETHYL-2-PYRIDONENicotinonitrile, 1,2-dihydro-4,6-dimethyl-2-oxo-UNII-OTS4S2R79EEINECS 212-207-5OTS4S2R79EAI3-17235

Weitere Namen anzeigen

AKOS B029123AKOS B016302AKOS BB/0096Compound Fr13659AKOS BBS-00008241Guareschi PyridoneTIMTEC-BB SBB004084ART-CHEM-BB B016302

1,2-Dihydro-4,6-dimethyl-2-oxonicotinonitrileNSC-52066NSC-541613-cyano-4,6-dimethyl-2(1H)-pyridinoneDTXSID30221183-CYANO-4,6-DIMETHYL-2(1H)-PYRIDONE4,6-Dimethyl-3-cyano-2-pyridoneNSC 52066

Datenbank-Bezeichner

CAS: 769-28-8
PubChem CID: 69856
DTXSID: DTXSID3022118
ChEBI: CHEBI:194823
UNII: OTS4S2R79E
EC Number: 212-207-5
Nikkaji: J103.254B

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: 11
Formalladung: 0
Komplexität: 314

Physikochemische Eigenschaften

Schmelzpunkt: 285 · 285-287 °C (lit.)
Siedepunkt: 268.75 °C · 268.75°C (rough estimate)
Dichte: 1.1828 · 1.1828 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 9.06 · 9.06±0.10(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 130992 · 130992
InChI: InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
InChIKey: OCYMJCILWYHKAU-UHFFFAOYSA-N
SMILES: C1(=O)NC(C)=CC(C)=C1C#N
CAS Datenbank: 769 · 769-28-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.9%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29333990
RTECS-Nr.: QT3046500
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3