Pyridine, 2-methyl-4-nitro-, 1-oxide

HCID 95291CAS 5470-66-6

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Grundinformationen

Standard-SMILES: Cc1cc([N+](=O)[O-])cc[n+]1[O-]
InChIKey: FTTIAVRPJGCXAC-UHFFFAOYSA-N
Summenformel: C6H6N2O3
Durchschnittliche Molmasse: 154,12 g/mol
Monoisotopische Masse: 154,03784205

Namen und Bezeichner

Bevorzugter Name: Pyridine, 2-methyl-4-nitro-, 1-oxide
IUPAC: 2-methyl-4-nitro-1-oxidopyridin-1-ium
Englischer Name: 4-Nitro-2-picoline N-oxide
Summenformel: C6H6N2O3
Molmasse: 154.12

Namen und Synonyme

5470-66-62-Methyl-4-nitropyridine N-oxide2-Methyl-4-nitropyridine 1-oxidePyridine, 2-methyl-4-nitro-, 1-oxideNSC 27962AI3-60232BRN 0135501DTXSID302031685-20-05-00503 (Beilstein Handbook Reference)RefChem:870632DTXCID30125659628-037-3

Weitere Namen anzeigen

4-Nitro-2-picoL2-methyl-4-nitro-p4-Nitro-2-picoline N2-methyl 4-amino N-oxideMethyl-4-nitropyridine N-4-Nitro-a-picoline N-oxide2-Methyl-4-nitropyridine1-one2-Picoline, 4-nitro-, 1-oxide

InChI=1/C6H6N2O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H4-Nitro-2-picoline N-oxide2-Methyl-4-nitropyridine-N-oxide2-methyl-4-nitro-1-oxidopyridin-1-ium4-Nitro-2-picoline-N-oxide2-methyl-4-nitropyridin-1-ium-1-olateMFCD000146254HE74V4WGL

Datenbank-Bezeichner

CAS: 5470-66-6
PubChem CID: 95291
DTXSID: DTXSID30203168
ChEMBL: CHEMBL4569291
UNII: 4HE74V4WGL
EC Number: 628-037-3
Nikkaji: J85.708D

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: 155 · 155-159 °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.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO, Methanol
pka: -1.18 · -1.18±0.10(Predicted)
Aggregatzustand: powder
Farbe: yellow to light orange
BRN: 135501 · 135501
InChI: InChI=1S/C6H6N2O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3
InChIKey: FTTIAVRPJGCXAC-UHFFFAOYSA-N
SMILES: C1(C)[N+]([O-])=CC=C([N+]([O-])=O)C=1
CAS Datenbank: 5470 · 5470-66-6(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Nitro-2-picoline-n-oxide(5470-66-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (89.8%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (89.8%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29333990
RTECS-Nr.: UT5710000
risk_code: 20/21/22-36/37/38-40
hazard_code: Xn,Xi
safety_code: 22-26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3