4-Methyl-5-nitro-1,2-dihydropyridin-2-one

HCID 345371CAS 21901-41-7

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Grundinformationen

Standard-SMILES: Cc1cc(=O)[nH]cc1[N+](=O)[O-]
InChIKey: AIEHUZHKFUNHCJ-UHFFFAOYSA-N
Summenformel: C6H6N2O3
Durchschnittliche Molmasse: 154,12 g/mol
Monoisotopische Masse: 154,03784205

Namen und Bezeichner

Bevorzugter Name: 4-Methyl-5-nitro-1,2-dihydropyridin-2-one
IUPAC: 4-methyl-5-nitro-1H-pyridin-2-one
Englischer Name: 2-Hydroxy-4-methyl-5-nitropyridine
Summenformel: C6H6N2O3
Molmasse: 154.12

Namen und Synonyme

4-methyl-5-nitro-1,2-dihydropyridin-2-oneRefChem:525345626-040-42-Hydroxy-4-methyl-5-nitropyridine21901-41-74-methyl-5-nitropyridin-2-ol2-Hydroxy-5-nitro-4-picoline4-methyl-5-nitro-1H-pyridin-2-one4-Methyl-5-nitropyridin-2(1H)-oneMFCD00010690C6H6N2O34-Methyl-5-nitro-2-pyridinol

Weitere Namen anzeigen

2-HYDROXY-5-NI5-NITRO-4-PICOLIN-2-OL4-METHYL-5-NITRO-2-PYRIDONE4-Methyl-5-nitro-2-pyridinone2-Hydroxy-4-Methyl-5-Nitropyri4-METHYL-5-NITRO-2(1H)-PYRIDINONE

2-Hyrdoxy-4-Methyl-5-NitropyridineSCHEMBL8010812-Hydroxy-4-methyl-5-nitropyridine, 98%AKOS005257669NSC 4029872-hydroxy-5-nitro-4-methylpyridine2(1H)-Pyridinone, 4-methyl-5-nitro-2-hydroxy-4-methyl-5-nitro pyridine

Datenbank-Bezeichner

CAS: 21901-41-7
PubChem CID: 345371
DTXSID: DTXSID90323078
EC Number: 626-040-4
Nikkaji: J1.183.922C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 74,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 272

Physikochemische Eigenschaften

Schmelzpunkt: 186 · 186-190 °C (lit.)
Siedepunkt: 277.46 °C · 277.46°C (rough estimate)
Dichte: 1.4564 · 1.4564 (rough estimate)
Brechungsindex: 1.51 · 1.5100 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 8.1 · 8.10±0.10(Predicted)
Farbe: Yellow to orange
BRN: 136900 · 136900
InChI: 1S/C6H6N2O3/c1-4-2-6(9)7-3-5(4)8(10)11/h2-3H,1H3,(H,7,9)
InChIKey: AIEHUZHKFUNHCJ-UHFFFAOYSA-N
SMILES: Cc1cc(O)ncc1[N+]([O-])=O
CAS Datenbank: 21901 · 21901-41-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.