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Substance Name: 3-Picoline-N-oxide
RN: 1003-73-2
UNII: YA9Q5YUG2M
InChIKey: DMGGLIWGZFZLIY-UHFFFAOYSA-N

Molecular Formulas

  • C6-H6-N-O
  • C6-H7-N-O

Molecular Weight

  • 109.127
 
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Names and Synonyms

Name of Substance

  • 3-Picoline-N-oxide

Synonyms

  • 3-Methylpyridine 1-oxide
  • 3-Methylpyridine N-oxide
  • 3-Methylpyridine-1-oxide
  • 3-Picoline 1-oxide
  • 3-Picoline N-oxide
  • AI3-60113
  • beta-Picoline 1-oxide
  • beta-Picoline N-oxide
  • EINECS 213-714-4
  • NSC 18254
  • UNII-YA9Q5YUG2M

Systematic Names

  • 3-Methylpyridine-N-oxide
  • 3-Picoline, 1-oxide (8CI)
  • Pyridine, 3-methyl-, 1-oxide

Registry Numbers

CAS Registry Number

  • 1003-73-2

FDA UNII

  • YA9Q5YUG2M

System Generated Number

  • 0001003732

Structure Descriptors

InChI

1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3

InChIKey

DMGGLIWGZFZLIY-UHFFFAOYSA-N

Smiles

c1c(ccc[n+]1[O-])C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1689mg/kg (1689mg/kg)   Toxicon. Vol. 23, Pg. 815, 1985.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 39 deg C   EXP
pKa Dissociation Constant 1.08 (none) 24 EXP
log P (octanol-water) -0.790 (none)   EST
Water Solubility 1.00E+06 mg/L 25 EXP
Vapor Pressure 0.053 mm Hg 25 EST
Henry's Law Constant 7.78E-11 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.10E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.