3(2H)-Pyridazinone

HCID 68153CAS 504-30-3

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Grundinformationen

Standard-SMILES: O=c1cccn[nH]1
InChIKey: AAILEWXSEQLMNI-UHFFFAOYSA-N
Summenformel: C4H4N2O
Durchschnittliche Molmasse: 96,09 g/mol
Monoisotopische Masse: 96,03236276

Namen und Bezeichner

Bevorzugter Name: 3(2H)-Pyridazinone
IUPAC: 1H-pyridazin-6-one
Englischer Name: 3(2H)-Pyridazinone
Summenformel: C4H4N2O
Molmasse: 96.09

Namen und Synonyme

3(2H)-Pyridazinone504-30-3Pyridazin-3(2H)-one3-Pyridazinone6-PyridazinonePyridazine, 3-hydroxy-DTXSID90198440NSC 21411RefChem:90545DTXCID20120931628-659-5AAILEWXSEQLMNI-UHFFFAOYSA-N

Weitere Namen anzeigen

3-azineonePyridazine-3-ol3-hydropyridazine

2H-Pyridazin-3-onepyridazin-3-ol3-Hydroxypyridazine1H-pyridazin-6-one3-Pyridazinol2,3-dihydropyridazin-3-onePyridazinoneMFCD00099605

Datenbank-Bezeichner

CAS: 504-30-3
PubChem CID: 68153
DTXSID: DTXSID90198440
ChEMBL: CHEMBL3228881
UNII: UZ5DP4K4YQ
EC Number: 628-659-5
Nikkaji: J100.657F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,7
Polarare Oberfläche (TPSA): 41,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 137

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-104 °C
Siedepunkt: 101 °C/1.5mmHg · 101°C/1.5mmHg(lit.)
Dichte: 1.478 g/cm3 · 1.478 g/cm3
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 11.47 · 11.47±0.20(Predicted)
Farbe: Light Red to Light Brown
BRN: 106974 · 106974
InChI: InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
InChIKey: AAILEWXSEQLMNI-UHFFFAOYSA-N
SMILES: C1(=O)NN=CC=C1
CAS Datenbank: 504 · 504-30-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3(2H)-pyridazinone(504-30-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 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.