2-Methylpyridin-1-oxid

2-Methylpyridine 1-oxide

HCID 13602CAS 51279-53-9

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Grundinformationen

Standard-SMILES: Cc1cccc[n+]1[O-]
InChIKey: CFZKDDTWZYUZKS-UHFFFAOYSA-N
Summenformel: C6H7NO
Durchschnittliche Molmasse: 109,13 g/mol
Monoisotopische Masse: 109,05276385

Namen und Bezeichner

Bevorzugter Name: 2-Methylpyridine 1-oxide
IUPAC: 2-methyl-1-oxidopyridin-1-ium
Lokaler Name: 2-Methylpyridin-1-oxid
Englischer Name: 2-Picoline-N-oxide
Summenformel: C6H7NO
Molmasse: 109.13

Namen und Synonyme

2-Picoline-N-oxide931-19-12-Methylpyridine 1-oxide2-Methylpyridine N-oxidePicoline N-oxidealpha-Picoline N-oxide2-methyl-1-oxidopyridin-1-ium2-Picoline, 1-oxidePyridine, 2-methyl-, 1-oxidepicoline 1-oxidealpha-Picoline 1-oxidePicoline, 1-oxide

Weitere Namen anzeigen

2-picoline-oxide-Picoline N-oxidea-Picoline N-oxidea-Picoline 1-oxideAlfa picoline oxide2-Picoline-N-oxide,98%

2-Picoline 1-oxide2-Methylpyridine-1-oxide.alpha.-Picoline N-oxide.alpha.-Picoline 1-oxideG41PJ47D1I1-OXYLATO-2-METHYLPYRIDINIUMEINECS 213-230-3NSC 18253

Datenbank-Bezeichner

CAS: 51279-53-9、931-19-1
PubChem CID: 13602
DTXSID: DTXSID1029207
ChEMBL: CHEMBL3186013
ChEBI: CHEBI:35578
UNII: G41PJ47D1I
EC Number: 213-230-3
Nikkaji: J31.405F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 25,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 74

Physikochemische Eigenschaften

Schmelzpunkt: 41 · 41-45 °C(lit.)
Siedepunkt: 259 · 259-261 °C
Dichte: 1.1143 · 1.1143 (rough estimate)
Brechungsindex: 1.5444 · 1.5444 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: RT, stored under nitrogen
pka: 1 · pK1:1.029(+1) (25°C)
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorless to Light yellow
Wasserlöslichkeit: soluble
BRN: 106916 · 106916
InChI: InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey: CFZKDDTWZYUZKS-UHFFFAOYSA-N
SMILES: C1(C)[N+]([O-])=CC=CC=1
CAS Datenbank: 931 · 931-19-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · Pyridine, 2-methyl-, 1-oxide(931-19-1)
EPA chemische Informationen: 2 · 2-Methylpyridine-1-oxide (931-19-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 46 reports by companies from 6 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.