4-Methylpyridin-1-oxid

4-Picoline N-oxide

HCID 13857

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Grundinformationen

CAS: 1003-67-4
Standard-SMILES: Cc1cc[n+]([O-])cc1
InChIKey: IWYYIZOHWPCALJ-UHFFFAOYSA-N
Summenformel: C6H7NO
Durchschnittliche Molmasse: 109,13 g/mol
Monoisotopische Masse: 109,05276384

Namen und Bezeichner

Bevorzugter Name: 4-Picoline N-oxide
IUPAC: 4-methyl-1-oxidopyridin-1-ium
Lokaler Name: 4-Methylpyridin-1-oxid
Englischer Name: 4-Picoline-N-oxide
Summenformel: C6H7NO
Molmasse: 109.13

Namen und Synonyme

4-Picoline N-oxide4-Methylpyridine N-oxide4-Methylpyridine 1-oxidePyridine, 4-methyl-, 1-oxide4-Picoline 1-oxideUNII-QIY3009LEHNSC 5086EINECS 213-712-3QIY3009LEHAI3-60067NSC-50864-PICOLINE OXIDE

Weitere Namen anzeigen

4-picoline-oxidePICOLINE-4-N-OXIDE4-PICOLINE-N-OXIDE4-Picoline, 1-oxidegama-Picoline-N-oxide4-Picoline-N-Oxide 4-gamma-Picoline 1-oxideGAMMA-PICOLINE N-OXIDE

4-METHYLPYRIDINE OXIDE.GAMMA.-PICOLINE OXIDEDTXSID80613934PicolineNoxide4Picoline 1oxide4Picoline, 1oxidegammaPicoline NoxidegammaPicoline 1oxide

Datenbank-Bezeichner

CAS: 1003-67-4
PubChem CID: 13857
DTXSID: DTXSID8061393
UNII: QIY3009LEH
EC Number: 213-712-3
Nikkaji: J31.406D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 25,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 66,9

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Amine Oxides

Vapor Pressure0.05 [mmHg]

Physical DescriptionLight brown hygroscopic crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 182 · 182-185 °C(lit.)
Siedepunkt: 152 °C · 152°C 11mm
Dichte: 1.1143 · 1.1143 (rough estimate)
Brechungsindex: 1.518 · 1.5180 (estimate)
Flammpunkt: 149 °C · 149 °C
storage temp.: 2 °C · Store at +2°C to +8°C.
Löslichkeit: 1000 g/l · 1000g/l
pka: 1.38 · 1.38±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
PH: 7 · >7 (H2O, 25℃)Aqueous solution
Wasserlöslichkeit: soluble
BRN: 106329 · 106329
InChI: 1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey: IWYYIZOHWPCALJ-UHFFFAOYSA-N
SMILES: Cc1cc[n+]([O-])cc1
CAS Datenbank: 1003 · 1003-67-4(CAS DataBase Reference)
NIST chemische Informationen: 4 · Pyridine, 4-methyl-, 1-oxide(1003-67-4)
EPA chemische Informationen: 4 · Pyridine, 4-methyl-, 1-oxide (1003-67-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,242 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 4-Picoline.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 3
wgk: 1
tsca: TSCA listed
hs_code: 29333999
RTECS-Nr.: UT5800000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPyridine, 4-methyl-, 1-oxide: INACTIVE

Anwendungen · 1 Eintrag

Verwenden4-Picoline-N-oxide serves as a precursor for the synthesis of pyridine-4-ylmethyl acetate using acetic anhydride[1]. It functions as an external oxidant in ruthenium-catalyzed oxidative amidation of alkynes to primary and secondary amides[2][3]. The compound is employed as a ligand material in aqueous solutions with terbium or dysprosium chlorides[4].