2-Methyl-3-nitropyridine

HCID 329360CAS 18699-87-1

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Grundinformationen

Standard-SMILES: Cc1ncccc1[N+](=O)[O-]
InChIKey: CCFGTKQIRWHYTB-UHFFFAOYSA-N
Summenformel: C6H6N2O2
Durchschnittliche Molmasse: 138,12 g/mol
Monoisotopische Masse: 138,04292743

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-3-nitropyridine
IUPAC: 2-methyl-3-nitropyridine
Englischer Name: 2-Methyl-3-nitropyridine
Summenformel: C6H6N2O2
Molmasse: 138.12

Namen und Synonyme

2-Methyl-3-nitropyridineDTXSID10317136RefChem:475387DTXCID50268259805-108-918699-87-12-methyl-3-nitro-pyridine3-Nitro-2-picolineMFCD041141373-NITROPICOLINEnitropicolineSCHEMBL1232447

Weitere Namen anzeigen

2-Methyl-3-nitropyri3-NITRO-2-METHYLPYRIDINE2-Methxy-3-nitropyridinePyridine, 2-Methyl-3-nitro-2-METHYL-3-NITROPYRIDINE 95%Pyridine, 2-methyl-3-nitro- (9CI)2-Methyl-3-nitropyridine , 3-nitropicoline

AC-5610SY008045Pyridine, 2-methylnitro-Pyridine, 2-methyl-3-nitroNSC311455A4138AM20050910FT-0649300

Datenbank-Bezeichner

CAS: 18699-87-1
PubChem CID: 329360
DTXSID: DTXSID10317136
EC Number: 805-108-9
Nikkaji: J843.795E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 58,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 132

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 32 · 32-33°
Siedepunkt: 86 °C/5mmHg · 86°C/5mmHg(lit.)
Dichte: 1.246 · 1.246±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to lump
pka: 1.92 · 1.92±0.10(Predicted)
Farbe: Light yellow to Brown
InChI: InChI=1S/C6H6N2O2/c1-5-6(8(9)10)3-2-4-7-5/h2-4H,1H3
InChIKey: CCFGTKQIRWHYTB-UHFFFAOYSA-N
SMILES: C1(C)=NC=CC=C1[N+]([O-])=O
CAS Datenbank: 18699 · 18699-87-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H332 (33.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

hs_code: 2933399990
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden2-Methyl-3-nitropyridine is used as a starting reagent to synthesize 3-substituted-4 or 6-azaindoles, and is also used as a reagent to prepare 3-azaindolyl-4-arylmalemides (compounds that exhibit antiproliferative activity).