3-Methyl-4-nitropyridin-1-oxid

Pyridine, 3-methyl-4-nitro-, 1-oxide

HCID 70633

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Grundinformationen

CAS: 1074-98-2
Standard-SMILES: Cc1c[n+]([O-])ccc1[N+](=O)[O-]
InChIKey: SSOURMYKACOBIV-UHFFFAOYSA-N
Summenformel: C6H6N2O3
Durchschnittliche Molmasse: 154,12 g/mol
Monoisotopische Masse: 154,03784205

Überblick

structure

Namen und Bezeichner

Bevorzugter Name: Pyridine, 3-methyl-4-nitro-, 1-oxide
IUPAC: 3-methyl-4-nitro-1-oxidopyridin-1-ium
Lokaler Name: 3-Methyl-4-nitropyridin-1-oxid
Englischer Name: 3-Methyl-4-nitropyridine N-Oxide
Summenformel: C6H6N2O3
Molmasse: 154.12

Namen und Synonyme

1074-98-23-Methyl-4-nitropyridine 1-oxide3-Methyl-4-nitropyridine N-oxide5-Methyl-4-nitropyridine N-oxide4-Nitro-3-picoline 1-oxidePyridine, 3-methyl-4-nitro-, 1-oxide4-Nitro-3-methylpyridine N-oxide3-Picoline, 4-nitro-, 1-oxideNSC-74203NSC-16820234OB5D19MKDTXSID10148043

Weitere Namen anzeigen

4-Nitro 83-Methyl-4-nitropyri3-Methyl-4-nitro-1$l^{5-4-nitropyridine N-Oxide4-Nitro-B-picoline N-oxide4-Nitro-beta-picoline N-oxide

RefChem:503895DTXCID4070534214-050-84-NITRO-3-PICOLINE N-OXIDE3-Methyl-4-nitropyridine-N-oxide4-Nitro-3-picoline-N-oxide3-methyl-4-nitro-1-oxidopyridin-1-ium3-methyl-4-nitropyridin-1-ium-1-olate

Datenbank-Bezeichner

CAS: 1074-98-2
PubChem CID: 70633
DTXSID: DTXSID10148043
ChEMBL: CHEMBL1893701
UNII: 34OB5D19MK
EC Number: 214-050-8
Nikkaji: J35.409K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 71,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 156

Physikochemische Eigenschaften

Schmelzpunkt: 135 · 135-139 °C
Siedepunkt: 277.46 °C · 277.46°C (rough estimate)
Dichte: 1.4564 · 1.4564 (rough estimate)
Brechungsindex: 1.51 · 1.5100 (estimate)
storage temp.: 2 · 2-8°C
pka: -1.22 · -1.22±0.10(Predicted)
Aggregatzustand: Crystalline Needles or Powder
Farbe: Yellow
BRN: 140157 · 140157
Major Application: diagnostic assay manufacturinghematologyhistology
InChI: InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3
InChIKey: SSOURMYKACOBIV-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C([N+]([O-])=O)C=1C
CAS Datenbank: 1074 · 1074-98-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Nitro-3-picoline-n-oxide(1074-98-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPyridine, 3-methyl-4-nitro-, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29333990
RTECS-Nr.: UT5775000
risk_code: 40-20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant/Possible Mutagen
safety_code: 45-36/37-36-26-22
hazard_class: 6.1
packing_group: II
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Beschreibung3-Methyl-4-nitropyridine N-Oxide is slightly soluble in water and soluble in common organic solvents such as ethanol. It belongs to the pyridine N-oxide class of heterocyclic compounds. It should be stored in a dry, cool, dark place away from heat sources and strong oxidants. This substance has a certain degree of toxicity, and protective measures should be taken when handling it. It is a core heterocyclic intermediate in the fields of medicine and pesticides and is mainly used to synthesize pyridine drugs and agricultural chemicals.